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Books
Comba, P. (Ed)
Wiley-VCH 2011 (ISBN 978-3-527-33021-8.)
'Modeling of Molecular Properties.'
Comba, P. (Ed)
Springer 2010 (ISBN 978-90-481-2887-7)
'Structure and Function.'
Comba, P.; Hambley, T. W.; Martin, B.
'Molecular modeling of inorganic compounds'. 3rd Edition with a Tutorial, based on MOMEC3,
Wiley-VCH, Weinheim, 2009 (ISBN 978-3-527-31799-8).
Comba, P., Hambley, T.; 'Molecular modeling of inorganic compounds'.
2nd Edition with a Tutorial, VCH, Weinheim, 2000.
Banci, L.; Comba, P. (Eds), 'Molecular modeling and dynamics of bioinorganic compounds',
Kluwer Academic Publishers, Dorderecht, Boston, London 1997.
Comba, P., Hambley, T.; 'Molecular modeling of inorganic compounds'.
VCH, Weinheim, 1995.
Reviews and Book Chapters
Comba, P.
in “Modeling of Molecular Properties”, Comba, P. (Ed), Wiley-VCH 2011, 107-121.
'Interpretation and prediction of properties of transition metal compounds.'
Atanasov, M.; Comba, P.
in "Structure and Function", Comba, P. (Ed). Springer 2010, 53-85.
"Magnetic anisotropy in cyanide complexes of first row transition metal ions."
Comba, P.; Kerscher, M.
Coord. Chem. Rev. 2009, 253,564.
"Computation of structures and properties of transition metal compounds."
Atanasov, M.; Comba, P.
in "The Jahn-Teller Effect - Advances and Perspectives", Springer Series in Chemical Physics,
H. Köppel, H. Barentzen, D.R. Yarkony (Eds.), Springer, Heidelberg, 2009, 621-650.
"The effect of Jahn-Teller coupling in hexacyanometalates on the magnetic anisotropy in cyanide-bridged single-molecule magnets."
Atanasov, M.; Comba, P.; Hausberg, S.; Martin, B.
Coord. Chem. Rev. 2009, 253, 2306-2314.
'Cyanometalate-bridged oligonuclear transition metal complexes – Possibilities for a rational design of SMMs.'
Comba, P.; Kerscher, M.
Coord. Chem. Rev. 2009, 253, 564.
'Computation of structures and properties of transition metal compounds.'
Comba, P.; Kerscher, M.
in "Activating Unreactive Substrates - The Role of Secondary Interactions."
Bolm, C.; Hahn, F.E. (Eds.) VCH 2009, 53.
'Tuning of structures and properties of bispidine complexes.'
Comba, P.; Kerscher, M.
in “Models, Mistery and Magic of Molecules”,Boeyens, J. C. A.; Ogilvie, J. Eds., Springer 2008, Chapter 18, 391.
'Models for isomeric bispidine complexes – accurate prediction vs. thorough understanding.'
Atanasov, M.; Comba, P.; Daul, C. A.; Neese, F.
in “Models, Mistery and Magic of Molecules”,Boeyens, J. C. A.; Ogilvie, J. Eds., Springer 2008, Chapter 19, 411.
'The ligand field paradigm and new insights into the electronic properties of transition metal complexes based on modern electronic structure calculations.'
Comba, P.; Kerscher, M.; Schiek, W.
Progr. Inorg. Chem., 2007, 55, 613.
'Bispidine coordination chemistry.'
Comba, P.; Martin, B.; Prikhod’ko, A.; Pritzkow, H.; Rohwer, H.
Comptes Rendus Chimie, 2005, 6, 1506.
'Structural variation in the copper(II) complexes with a tetradentate bis-6-methylpyridine-substituted bispidine ligand.'
Comba, P.; Martin, B.
In “Macrocyclic Chemistry, Current Trends and Future Perspectives”, Gloe, K., Ed; Springer 2005, p. 303.
'Modeling of macrocyclic ligand complexes.'
Comba, P.; Kerscher, M., Cryst. Eng., 2004, 6, 197.
'Structure correlation in bispidine coordination compounds – isomerism and tunable reactivity.'
Comba, P.; Remenyi, R. Coord. Chem. Rev.,2003, 238-239, 9.
'Inorganic and bioinorganic molecular mechanics modeling – the problem of the force field parameterization.'
Comba, P., Schiek, W., Coord. Chem. Rev. 2003, 238-239, 21.
'Fit and misfit between ligands and metal ions.'
Boeyens, J. C. A.; Comba, P., Coord. Chem. Rev. 2001, 212, 3.
'Molecular Mechanics: Theoretical Basis, Scope, Limits and Basic Rules.'
Comba, P., In: 'Chemistry at the Beginning of the Third Millenium', Fabbrizzi, L., (Ed.), Springer, Heidelberg, 2000, 94.
'Enforced coordination geometries - Preorganization, catalysis and beyond'
Comba, P.; Coord. Chem. Rev. 2000, 200, 217,
'Coordination compounds in the entatic state'.
Comba, P., In: 'Implications of Molecular and Materials Structure for New Technologies',
Howard, J. A. K.; Allen, F. Eds., Kluwer Academic Publishers, Dorderecht, Boston, London, 1999, p. 71.
'Molecular mechanics modeling of transition metal compounds.'
Comba, P., In: 'Implications of Molecular and Materials Structure for New Technologies',
Howard, J. A. K.; Allen, F. Eds., Kluwer Academic Publishers, Dorderecht, Boston, London 1999, p. 87.
'Modeling structural, spectroscopic and redox properties of transition metal compounds.'
Comba, P. Coord. Chem. Rev. 1999, 185, 81.
'Metal ion selectivity and molecular modeling.'
Comba, P. Coord. Chem. Rev. 1999, 182, 343.
'Strains and stresses in coordination compounds.'
Comba, P.; Kühner, A.; Peters, A., J. Chem. Soc., Dalton Trans., 1999, 509.
'The figure-of-eight twist to macrocycles: pre-organization, self-organization and dynamics.'
Comba, P. in: 'Intermolecular Interactions',
Gans W.; Boeyens, J. C. A. Eds, Plenum Press, New York, 1998, p. 97.
'The importance of intra- and intermolecular weak bonds in transition metal coordination compounds.'
Comba, P. in 'Molecular modeling and dynamics of bioinorganic compounds',
Kluwer Academic Publishers, Dorderecht, Boston, London 1997, 21.
'Modeling of structures and molecular properties of transition metal compounds - toward metalloprotein modeling.'
Comba, P.; Zimmer, M., J. Chem. Educ., 1996, 73, 108.
'Inorganic molecular mechanics'.
Comba, P. In: 'Fundamental Priciples of Molecular Modeling',
Gans W.; Amann, A; Boeyens, J. C. A.Eds, Plenum Press, New York, 1996, 167.
'Modeling of structural and spectroscopic properties of transition metal compounds.'
Comba, P., Comm. Inorg. Chem. 1994, 16, 133.
'Solution structures of coordination compounds.'
Comba, P. Coord. Chem. Rev. 1993, 123, 1.
'The relation between ligand structure, coordination stereochemistry and electronic and thermodynamic properties.'
Bernhardt, P. V.; Comba, P.; Mitchell, C. M. in: 'The Chemistry of the Copper and Zinc Triads',
The Royal Society of Chemistry, London, 1993, 110.
'Stereoselective nitrosations of pendent amine substitited macrocyclic copper(II) complexes.'
Research Papers
2010 - 2012
Comba, P.; Haaf, C.; Helmle, S.; Karlin, K. D.; Pandian, S.; Waleska, A.
Inorg. Chem., 2012, 51, 2841-2851.
'Dioxygen reactivity of new bispidine-copper complexes.'
Comba, P.; Dovalil, N.; Gahan, L. R.; Haberhauer, G.; Hanson, G. R.; Noble, C. J.; Seibold, B.; Vadivelu, P.
Chem. Eur. J., 2012, 18, 2578-2590.
'CuII coordination chemistry of patellamide derivatives. Possible biological functions of cyclic pseudo-peptides.'
Comba, P.; Gahan, L. R.; Hanson, G. R.; Mereacre, V.; Noble, C. J.; Powell, A. K.; Prisecaru, I.; Schenk, G.; Zajaczkowski-Fischer, M.
Chem. Eur. J., 2012, 18, 1700-1710.
'Monoesterase activity of a purple acid phosphatase mimic with a cyclam platform.'
Comba, P.; Linti, G.; Zajaczkowski-Fischer, M.; Zessin, T.
J. Incl. Phen., 2011, 71, 331-337.
'Copper(II) and zinc(II) chemistry of a new hexadentate cyclam-based bis-di-2-pyridylmethanamine ligand.'
Comba, P.; Wadepohl, H.; Wunderlich, S.
Eur. J. Inorg. Chem., 2011, 5242-5249.
'Oxidation versus dioxygenation of catechol: the iron-bispidine system.'
Madhavan, J.; Comba, P.; Maurer, M.; Vadivelu, P.; Venuvanalingham, V.
Dalton Trans., 2011, 40, 11276-11281.
'A combined experimental and computational study on the sulfoxidation by high-valent iron bispidine complexes.'
Jayapaul, J.; Hodenius, M.; Arns, S.; Lederle, W.; Lammers, T.; Comba, P.; Kiessling, F.; Gätjens, J.
Biomaterials, 2011, 32, 5863-5871.
'FMN-coated fluorescent iron oxide nanoparticles for RCP-mediated targeting and labeling of metabolically active cancer and endothelial cells.'
Atanasov, M.; Comba, P.; Hanson, G. R.; Hausberg, S.; Helmle, S.; Wadepohl, H.
Inorg. Chem., 2011, 50, 6890-6901.
'Cyano-bridged homodinuclear copper(II) complexes.'
Comba, P.; Pandian, S.; Wadepohl, H.; Wiesner, S.
Inorg. Chim. Acta 2011, 374, 422-428.
'Structures, spectroscopy and modeling of a rare set of isomeric copper(II) complexes.'
Comba, P.; Dovalil, N.; Hanson, G. R.; Linti, G.
Inorg. Chem. 2011, 50, 5165-5174.
'Synthesis and copper(II) coordination chemistry of an imidazole-based patellamide derivative.'
Comba, P.; Wadepohl, H.; Wiesner, S.
Eur. J. Inorg. Chem. 2011, 2610-2615.
'Optimization of the efficiency of oxidation catalysts based on iron bispidine complexes.'
Pfaff, F. F.; Kundu, S.; Risch, M.; Pandian, S.; Heims, F.; Pryjomska-Ray, I.; Haack, P.; Metzinger, R.; Bill, E.; Dau, H.; Comba, P.; Ray, K.
Angew. Chem. Int. Ed. 2011, 50, 1711-1715.
'An oxocobalt(IV) complex stabilized by its Lewis-acid interaction with redox-inactive Sc3+ ions.'
Fähnemann, S.; Stephan, H.; Steinbach, J.; Haaf, C.; Comba, P.;
Nucl. Med. Biol. 2010, 37, 678-679.
'Very stable CuII complexes of bispidines and their radiopharmaceutical behavior.'
Stephan, H.; Bergmann, R.; Steinbach, J.; Spiccia, L.; Comba, P.;
Nucl. Med. Biol. 2010, 37, 695-695.
'Versatile new bifunctional chelators for copper radionuclides.'
Comba, P.; Jakob, M.; Kerscher, M.
Inorg. Synth. 2010, 35, 70-73.
'The tetradentate bispidine ligand 3,7-dimethyl-9-oxo-2,4-bis(2-pyridyl)-3,7-diazabicyclo[3.3.1]nonane-
1,5-dicarboxylate methylester, and its copper(II) complex.'
Comba, P.; Haaf, C.
J. Label.Compd. Radiopharm. 2010, 53, 162-163.
'New bispidone type ligands and their applications.'
Comba, P.; Dovalil, N.; Haberhauer, G.; Hanson, G.R.; Korad, Y.; Taura, T.
J. Biol. Inorg. Chem. 2010, 15, 1129-1135.
'Complex formation and stability of westiellamide derivatives with copper(II).'
Comba, P.; Wunderlich, S.
Chem. Eur. J. 2010, 16, 7293-7299.
'Iron-catalyzed halogenation of alkanes: modeling of nonheme halogenases by experiment and DFT.'
Benet-Buchholz, J.; Comba, P.; Llobet, A.; Roeser, S.; Vadivelu, P.; Wiesner, S.
Dalton Trans. 2010, 39, 3315-3320.
"The RuIV = O-catalyzed sulfoxidation: a gated mechanism where O to S linkage isomerization switches between different efficiencies".
Comba, P.; Fukuzumi, S.; Kotani, H.; Wunderlich, S.
Angew. Chem. 2010, 49, 2622-2625.
"Electron transfer properties of an efficient nonheme iron oxidation catalyst with a tetradentate bispidine ligand".
Busche, C.; Comba, P.; Mayboroda, A.; Wadepohl, H.
Eur. J. Inorg. Chem. 2010, 1295-1302.
"Novel ruthenium(II) complexes with bispidine-based bridging ligands. Luminescence sensing and photocatalytic properties".
2005 - 2009
Comba, P.; Haaf, C.: Lienke, A.; Muruganantham, A.; Wadepohl, H.
Chem. Eur. J. 2009, 15, 10880-10887.
"Synthesis, structure and highly efficient copper-catalyzed aziridination with a novel tetraaza-bispidine ligand."
Comba, P.; Daumann, L.; Lefebvre, J.; Linti, G.; Martin, B.; Straub, J.; Zessin, T.
Aust. J. Chem. 2009, 62, 1238-1245.
"Mono- and dinuclear copper(II) and iron(III) complexes of a tetradentate bispidine-diacetate ligand."
Comba, P.; Dovalil, N.; Kim, H.H.; Kim, J.S.; Lee, Y.H.; Thuéry, P.; Zajaczkowski, M.
J. Incl. Phen. 2009, 65, 59-64.
"Synthesis, solid state and solution structures of two isomeric dicopper(II) complexes with functionalized azetidine ligands."
Benet-Buchholz, J.; Comba, P.; Llobet, A.; Roeser, S.; Vadivelu, P.; Wadepohl, H.; Wiesner, S.
Dalton Trans. 2009, 5910-5923.
"Iron vs ruthenium: a comparison of the stereoselectivities in the catalytic olefin epoxidation."
Comba, P.; Haaf, C.; Wadepohl, H.
Inorg. Chem. 2009, 48, 6604.
"Novel bispidine ligands and their first-row transition metal complexes: trigonal bipyramidal and trigonal prismatic geometries."
Comba, P.; Hausberg, S.; Martin, B.
J. Phys. Chem. A 2009, 113, 6751.
"Calculation of exchange coupling constants of transition metal complexes with DFT."
Juran, S.; Walther, M.; Stephan, H.; Bergmann, R.; Steinbach, J.; Kraus, W.; Emmerling, F.; Comba, P.
Bioconj. Chem. 2009, 20, 347.
'Hexadentate bispidine derivatives as versatile bifunctional chelate agents for copper(II) radioisotopes.'
Comba, P.; Kerscher, M.
Coord. Chem. Rev. 2009, 253,564.
"Computation of structures and properties of transition metal compounds."
Born, K.; Comba, P.; Kerscher, M.; Rohwer, H.
Dalton 2009, 362.
'Distortional isomerism with copper(I) complexes of tetradentate 3,7-diazabicyclo[3.3.1]nonane derivatives.'
Bentz, A.; Comba, P.; Deeth, R. J.; Kerscher, M.; Lopez de Laorden, C.;
Seibold, B.; Wadepohl, H., Inorg. Chem. 2008, 47, 9518.
'Modeling of the various minima on the potential energy surface of bispidine copper(II) complexes: A test for ligand field molecular mechanics structural modeling (LFMM).'
Comba, P.; Maurer, M.; Vadivelu, P.
J. Phys. Chem. (A) 2008, 112, 13028.
'Oxidation of cyclohexane by a high-valent iron bispidine complex – a combined experimental and computational mechanistic study.'
Atanasov, M.; Busche, C.; Comba, P.; El Hallak, F.; Martin, B.; Rajaraman, G.; van Slageren, J.; Wadepohl, H.
Inorg. Chem. 2008, 47, 8112.
'Trinuclear {M1}CN{M2}2 complexes (M1 = CrIII, FeIII, CoIII; M2 = CuII, NiII, MnII). Are single molecule magnets predictable?'
Stephan, H.; Juran, S.; Born, K.; Comba, P.; Geipel, G.; Hahn, U.; Werner, N.; Vögtle, F., New. J. Chem. 2008, 32, 2016.
'Hydrophilic oxybathophenanthroline dendrons: Synthesis and copper(II) complexation.'
Comba, P.; Kerscher, M.; Lawrance, G. A.; Martin, B.; Wadepohl, H.; Wunderlich, S., Angew. Chem. Int. Ed. 2008, 47, 4743.
'Stable five- and six-coordinate cobalt(III) complexes with a pentadentate bispidine ligand.'
Comba, P.; Lang, C.; Lopez de Laorden, C.; Muruganantham, A.; Rajaraman, G.; Wadepohl, H.; Zajaczkowski, M., Chem. Eur. J. 2008, 14, 5313.
'The mechanism of the copper-bispidine catalized aziridination of styrene. A combined theoretical and experimental study.'
Comba, P.; Gahan, L. R.; Haberhauer, G.; Hanson, G. A.; Noble, C. J.; Seibold, B.; van den Brenk, A. L., Chem. Eur. J. 2008, 14, 4393.
'Copper(II) coordination chemistry of Westiellamide and its imidazole-, oxazole- and thiazol analogues.'
Atanasov, M.; Comba, P.; Daul, C. A.,
Inorg. Chem. 2008, 47, 2449.
'A combined ligand field and density functional theory analysis of the magnetic anisotropy in oligonuclear complexes based on FeIII-CN-MII exchange-coupled pairs.'
Comba, P.; Rajaraman, G.
Inorg. Chem. 2008, 47, 78.
'Epoxidation and 1,2-dihydroxylation of alkenes by a nonheme iron model system – DFT supports the mechanism proposed by experiment.'
Comba, P; Knoppe, S.; Martin, B.; Rajaraman, G.; Rolli, C.; Shapiro, B.; Stork, T., Chem. Eur. J. 2008, 14, 344.
'The copper(II)-mediated aromatic ortho-hydroxylation: A hybrid DFT and ab initio exploration.'
Bautz, J.; Comba, P.; Lopez de Laorden, C.; Menzel, M.; Rajaraman, G.
Angew. Chem., 2007, 46, 8067.
'Biomimetic high-valent non-heme iron(IV) oxidants for the cis-dihydroxylation and epoxidation of olefins.'
Atanasov, M.; Comba, P.; Daul, C. A.; Hauser, A.
J. Phys. Chem. (A) 2007, 111, 9145.
'DFT-based studies on the Jahn-Teller effect in 3d hexacyanometalates with orbitally degenerate ground states.'
Anastasi, A. E.; Comba, P.; McGrady, J.; Lienke, A.; Rohwer, H.
Inorg. Chem. 2007, 46, 6420.
"The electronic structure of bispidine iron(IV)oxo complexes."
Comba, P.; Rajaraman, G.; Rohwer, H.
Inorg. Chem., 2007, 46, 3826.
'A DFT study of the reaction of the biomimetic iron(II) complex of a tetradentate bispidine ligand.'
Atanasov, M.; Comba, P..
J. Mol. Struct., 2007, 838, 157.
'On the ground state Tg x εg (Tg = 2T2g, 3T1g) Jahn-Teller coupling in hexacyano complexes of 3d transition metal ions.'
Comba, P.; Kuwata, S.; Linti, G.; Tarnai, M.; Wadepohl, H.
Eur. J. Inorg. Chem., 2007, 657.
'Synthesis and oxidation of vanadyl complexes containing bispidine ligands.'
Born, K.; Comba, P.; Ferrari, R.; Kuwata, S.; Lawrance, G. A.; Wadepohl, H., Inorg. Chem., 2007, 46, 458.
'Stability constants – a new twist in transition metal bispidine chemistry.'
Born, K.; Comba, P.; Daubinet, A.; Fuchs, A.; Wadepohl, H.
J. Biol. Inorg. Chem., 2007, 12, 36.
'Catecholase activity of dicopper(II) bispidine complexes: stabilities and structures of intermediates, kinetics and reaction mechanism.'
Graham, B.; Comba, P.; Hearn, M. T. W.; Spiccia, L.
J. Biol. Inorg. Chem., 2007, 12, 11.
'An examination of the binding behavior of histidine-containing peptides with immobilized metal complexes derived from the macrocyclic ligand 1,4,7-triazacyclononane.'
Anastasi, A. E.; Lienke, A.; Comba, P.; Rohwer, H.; McGrady, J. E.Eur. J. Inorg. Chem., 2007, 65.
'Competing radical and non-radical pathways for the decomposition of FeII(H2O2).'
Atanasov, M.; Comba, P.; Daul, C.
J. Phys. Chem. A, 2006, 110, 13332.
'DFT studies on the magnetic exchange across the cyanide bridge.'
Stephan, H.; Juran, S.; Walther, J.; Steinbach, J.; Born, K.; Comba, P.
in „Technetium, Rhenium and other Metals in Chemistry and Nuclear Medicine“, U. Mazzi (Ed.), SGE Editoriali, Padova, Italy, 2006, 7, 219-222.
Atanasov, M.; Comba, P.; Förster, S.; Linti, G.; Malcherek, T.; Miletich, R.; Prikhod’ko, A.; Wadepohl, H., Inorg. Chem., 2006, 45, 7722.
'Tuning of inter- versus intra-chain magnetic interactions in cyano-bridged chains NiII+/MIII (M = Cr, Fe, Co) complexes.'
Comba, P.; Krämer, R.; Mokhir, A.; Naing, K.; Schatz, E.
Eur. J. Chem., 2006, 4442.
'Synthesis of new phenanthroline-based hetero-ditopic ligands – highly efficient and selective fluorescence sensors for copper(II) ions.'
Bautz, J.; Comba, P.; Que Jr., L.
Inorg. Chem., 2006, 45, 7077.
'Spin-crossover in an iron(III)-bipidine-alkylperoxide system.'
Bautz, J.; Bukowski, M. R.; Stubna, A.; Kerscher, M.; Lienke, A.; Comba, P.; Münck, E.; Que Jr., L.Angew. Chem., 2006, 118, 5810; Angew. Chem. Int. Ed. 2006, 45, 5681.
'Aqueous oxoiron(IV) formation at pH 2-6 from a nonheme iron(II) complex and H2O2.'
Comba, P.; Kerscher, M.; Pietzsch, H.-J.; Spies, H.; Stephan, H.; Juran, S., Deutsches Patent, 2006.
'Radioaktive Metallkomplexe von Bispidinderivaten und deren Verwendung für die nuklearmedizinische Diagnostik und Therapie sowie Verfahren zur Herstellung radioaktiver Metallkomplexe von Bispidinderivaten.'
Comba, P.; Kuppert, D.; Hegetschweiler, K.
Eur. J. Inorg.Chem., 2006, 2792.
The reactivity of CoIII-hexa(N-methylideneimine)-complexes towards nucleophiles
structure and mechanism.
Uezu, K.; Quyen, T. H. L.; Umetani, S.; Comba, P.
Solvent Extraction Research and Development, Japn., 2006, 13, 161.
'Molecular modelling of β-diketones for the separation of aluminium(III) and indium(III).'
Atanasov, M.; Comba, P.; Martin, B.; Müller, V.; Rajaraman, G.; Rohwer, H.; Wunderlich, S.
J. Comput. Chem., 2006, 27, 1263.
'DFT models for copper(II) bispidine complexes: Structures, stabilities, isomerism, spin distribution and spectroscopy.'
Comba, P.; Kuwata, S.; Tarnai, M.; Wadepohl, H.
'CH activation with cobalt complexes of tetradentate bispidine ligands.'
J. Chem. Soc., Chem. Commun., 2006, 2074.
Comba, P.; Lampeka, Y. D.; Prikhod’ko, A.; Rajaraman, G.
Inorg. Chem., 2006, 45, 3632.
'Determination of the solution structures of melamine-based bis- and tris-macrocyclic ligand copper(II) complexes.'
Bukowski, M. R. ; Comba, P.; Lienke, A.; Limberg, C.; Lopez de Lorden, C.; Mas-Balleste, R.; Merz, M.; Que Jr., L.
Angew. Chem., 2006, 118, 3524; Angew. Chem. Int. Ed., 2006, 45, 3446.
'Catalytic oxidation of olefins in bispidine iron (II) / H2O2 systems.'
Comba, P.; Daubinet, A.; Martin, B.; Pietzsch, H. J.; Stephan, H.
J. Organomet. Chem., 2006, 691, 2495.
'A new molecular mechanics force field for the design of oxotechnetium(V) and oxorhenium(V) radiopharmaceuticals.
Atanasov, M.; Comba, P.; Lampeka, Y. D.; Linti, G.; Malcherek, T.; Miletich, R.; Prikhod’ko, A.; Pritzkow, H.
Chem. Eur. J., 2006, 12, 737.
'Encapsulation of cyanometalates by a tris-macrocyclic ligand tricopper(II) complex – syntheses, structural variation and magnetic exchange coupling pathways.'
Stephan, H.; Geipel, G.; Bernhard, G.; Hahn, U.; Vögtle, F.; Comba, P.; Rajaraman, G., Eur. J. Inorg. Chem., 2005, 4501.
'Synthesis and binding properties of dendritic oxybathopenanthroline ligands towards copper(II).'
Bleiholder, C.; Börzel, H.; Comba, P.; Ferrari, R.; Heydt, A.; Kerscher, M.; Kuwata, S.; Laurenczy, G.; Lawrance, G. A.; Lienke, A.;
Martin, B.; Merz, M.; Nuber, B.; Pritzkow, H., Inorg. Chem., 2005, 44, 8145.
'Coordination chemistry of a new rigid, hexadentate bispidine-based bis(amine)tetrakis(pyridine) ligand.'
Comba, P.; Linti, G.; Merz, K.; Pritzkow, H.; Renz, F.
Eur. J. Inorg. Chem., 2005, 383.
'Electronic interactions in ferrocene- and ruthenocene-functionalized tetraazamacrcocyclic ligand complexes of FeII/III, CoII, NiII, CuII and ZnII.'
Comba, P.; Lopez de Laorden, C.; Pritzkow, H.
Helv. Chim. Acta, 2005, 88, 647.
'Tuning the properties of copper(II) complexes with tetra- and pentadentate bispidine ligands.'
2000 - 2004
Cavigliasso, G.; Comba, P.; Stranger, R.
Inorg. Chem., 2004, 43, 6734.
'Density functional investigation of metal-metal interactions in mixed-valence d2d3 (Cr, Mo, W) and d3d4 (Mn, Tc, Re) face-shared [M2Cl9]2- systems.'
Comba, P.; Müller, V.; Remenyi, R.
J. Inorg. Biochem., 2004, 98, 896.
'Interpretation of the temperature-dependent color of blue copper protein mutants.'
Bukowski, M. R.; Comba, P.; Limberg, C.; Merz, M.; Que Jr., L; Wistuba, T.
Angew. Chem.2004, 116, 1303;
Angew. Chem. Int. Ed., 2004, 43, 1283.
'Bispidine Ligand Effects on Iron/Hydrogen Peroxide Chemistry '
Comba, P.; Hauser, A.; Kerscher, M.; Pritzkow, H.
Angew. Chem.2003, 115, 4675;
Angew. Chem. Int. Ed.,2003, 42, 4536.
'Bond-stretch isomerism: Trapped isomeric structures of hexacoordinate copper(II) bispidine chromophores along a Jahn-Teller active vibrational coordinate.'
Comba, P.; Mayboroda, A.; Pritzkow, H.
Eur. J. Inorg. Chem., 2003, 3042.
'Homogeneous hydrogenation catalyzed by trinuclear Rh(I)-Os(III)-Rh(I) complexes.'
Comba, P.; DeIuliis, G. N.; Lawrance, G. A.; Luther, S. M.; Maeder, M.; Nolan, A. L.; Robertson, M. J.; Turner, P.
J. Chem. Soc., Dalton Trans., 2003, 2188
'Geometrical isomerism in octahedral complexes arising from the presence of a fused ring on a triaza macrocycle.'
Comba, P.; Kerscher, M.; Lampeka, Y. D.; Lötzbeyer, L.; Prikhod’ko, A. I.; Pritzkow, H.; Tsymbal, L.
Inorg. Chem., 2003, 42, 3387.
'Structural properties of cyclopentanone-bridged bis-macrocyclic ligand dicopper(II) complexes in the solid and in solution – a test for the MM-EPR method.'
Mayboroda, A.; Comba, P.; Pritzkow, H.; Rheinwald, G.; Lang, H.; VanKoten, G.,
Eur. J.Inorg. Chem., 2003, 1703.
'Heterotrinuclear complexes of platinum group metals with 2,2’-biimidazole as bridging ligand.'
Comba, P.; Merz, M.; Pritzkow, H.,
Eur. J. Inorg. Chem., 2003, 1711.
'Catalytic aziridination of styrene with copper complexes of substituted 3,7-diazabicyclo[3.3.1]nonanones.'
Comba, P.; Lampeka, Y. D.; Lötzbeyer, L.; Prikhod’ko, A.I.,
Eur. J. Inorg. Chem., 2003, 34.
'Macrocyclic melamine-based ligand complexes as building blocks for the metal-directed synthesis of heterometallic di- and trinuclear compounds.'
Comba, P.; Kerscher, M.; Merz, M.; Müller, V.; Pritzkow, H.; Remenyi, R.; Schiek, W.; Xiong, Y.
Chem. Eur. J., 2002, 8, 5750.
'Structural variation in transition metal bispidine complexes.'
Baran, Y.; Comba, P.; Lawrance, G. A.,
Inorg. React. Mech., 2002, 4, 31.
'Trends in base hydrolysis rates of chlorocobalt(III) complexes of a series of related pentaamine ligands.'
Börzel, H.; Comba, P.; Hagen, K. S.; Lampeka, Y. D.; Lienke, A; Merz, M.; Pritzkow, H.; Tsymbal, L. V.
Inorg. Chim. Acta, 2002, 337, 407.
'Iron coordination chemistry with tetra-, penta- and hexadentate bispidine-type ligands'
Börzel, H.; Comba, P.; Hagen, K. S.; Kerscher, M.; Pritzkow, H.; Schatz, M.; Schindler, S.; Walter, O.
Inorg. Chem., 2002, 41, 5440.
'Copper-bispidine coordination chemistry: Syntheses, structures, solution properties and oxygenation reactivity.'
Comba, P.; Lampeka, Y. D.; Nazarenko, A. Y.; Prikhod’ko, A. I.; Pritzkow, H.;Taraszewska, J.
Eur. J. Inorg. Chem., 2002, 1871.
'Cooperative effects in the binding of substrates to bis-macrocyclic ligand nickel(II) and nickel(III) complexes.'
Comba, P.; Remenyi, R.,
J. Comput. Chem., 2002, 23, 697.
'A new molecular mechanics force field for the oxidized form of blue copper proteins.'
Comba, P.; Lampeka, Y. D; Nazarenko, A. Y.; Prikhod’ko, A. I.; Pritzkow, H.,
Eur. J. Inorg. Chem., 2002, 1464.
'Interactions between copper(II) complexes of mono-, bis- and tris-macrocyclic ligands and inorganic or organic guests.'
Bernhardt, P. V.; Comba, P.; Fairlie, D. P.; Gahan, L. A.; Hanson, G. R.; Lötzbeyer, L.,
Chem. Eur. J., 2002, 8, 1527.
'Syntheses and structural properties of Patellamides A derivatives and their copper(II) compounds.'
Buijs, W.; Comba, P.; Corneli, D.; Pritzkow, H.,
J. Organomet. Chem., 2002, 641, 71.
'Structural and mechanistic studies of the copper(II)-assisted ortho-hydroxylation of benzoates by trimethylamine N-oxide.'
Comba, P.; Lledós, A.; Maseras, F.; Remenyi, R.,
Inorg. Chimica Acta 2001, 324, 21.
'Hybrid quantum mechanics / molecular mechanics studies of the active site of the blue copper proteins amicyanin and rusticyanin.'
Comba, P.; Jurisic, P.; Lampeka, Y. D.; Peters, A.; Prikhod’ko, A. I.; Pritzkow, H.,
Inorg. Chimica Acta 2001, 324, 99.
'Axial bonds in copper(II) compounds.'
Buijs, W.; Comba, P.; Corneli, D.; Pritzkow, H.; Schickedanz, M.,
Eur. J. Inorg. Chem. 2001, 3143.
'The role of the apical donor in the decomposition of copper(II) benzoate under Dow-phenol conditions.'
Buijs, W.; Corneli, D.; Comba, P.,
Eur. J. Inorg. Chem. 2001, 3151.
'Catalytic dehalogenation of unsaturated heterocycles by copper(I) under Dow-phenol conditions.'
Comba, P.; Lienke, A.,
Inorg. Chem., 2001, 40, 5206.
'Bispidine copper(II) compounds – effects of the rigid ligand backbone.'
Comba, P.; Pritzkow, H.; Schiek, W.,
Angew. Chem., 2001, 113, 2556; Angew. Chem. Int. Ed. Engl., 2001, 40, 2465.
'A very rigid bis-bispidine tetraazamacrocycle and its unusual copper(II) complex.'
Comba, P.; Lampeka, Y. D.; Prikhodko, A. I.; Pritzkow, H.,
Theor. Exp. Chem., 2001, 37, 236.
'New Receptor of aromatic carboxylates based on tris(macrocyclic) copper(II) complexes working on molecular recognition principle.'
Comba, P.; Luther, S. M.; Maas, O.; Pritzkow, H., Vielfort, A.,
Inorg. Chem. 2001, 40, 2335.
'Template synthesis of a tetraazamacrocyclic ligand with two pendant pyridinyl groups: Properties of the isomers of the metal-free ligand and of their first-row transition metal compounds.'
Remenyi, R.; Jeuken, L.; Comba, P.; Canters, G. W.,
JBIC 2001, 6, 23.
'An amicyanin C-terminal loop mutant where the active site histidine donor cannot be protonated.'
Börzel, H.; Comba, P.; Pritzkow, H.,
J. Chem. Soc., Chem. Commun., 2001, 97.
'Structural studies on dicopper(II) compounds with catechol oxidase activity.'
Buning, C.; Comba, P.,
Eur. J. Inorg. Chem. 2000, 1267.
'Protonation of the copper(I)-form in the blue copper proteins and amicyanin - a molecular dynamics study.'
Buning, C.; Canters, G. W.; Comba, P.; Dennison, C.; Jeuken, L.; Melter, M.; Sanders-Loehr, J.,
J. Am. Chem. Soc. 2000, 122, 204
'Loop-directed mutagenesis of the blue copper protein amicyanin from Paracoccus versutus and ist effect on the structure and activity of the type 1 copper site.'
Börzel, H.; Comba, P.; Hagen, K. S.; Katsichtis, C.; Pritzkow, H.,
Chem. Eur. J., 2000, 6, 914
'A copper(I) oxygenation precursor in the entatic state: Two isomers of a copper(I) compound of a rigid tetradentate ligand.'
1995 - 1999
Comba, P.; Gyr, T.,
Eur. J. Inorg. Chem. 1999, 1787-1792
'A simple new structural force field for the computation of linear metallocenes.'
Bartol, J.; Comba, P.; Melter, M.; Zimmer, M.
J. Comput. Chem. 1999, 20, 1549-1558
'Conformational searching of transition metal compounds.'
Comba, P.; Gavrish, S. P.; Lampeka, Y. D.; Lightfoot, P.; Peters, A.
J. Chem. Soc., Dalton Trans. 1999, 22, 4099
'Dimerization of a copper(II) compound with a tetradentate diaminodiamide ligand.'
Comba, P.; Ensling, J.; Gütlich, P.; Kühner, A.; Peters, A.; Pritzkow, H.
Inorg. Chem. 1999, 38, 3316.
Bis-macrocyclic ligands with two ferrocenyl end-groups and their tetranuclear dicopper(I) compounds.'
Börzel, H.; Comba, P.; Katsichtis, C.; Kiefer, W.; Lienke, A.; Nagel, V.; Pritzkow, H.
Chem. Eur. J. 1999, 5, 1716.
'Stabilization of copper dioxygen compounds: design, synthesis and characterization.'
Comba, P.; Okon, N.; Remenyi, R. ,
J. Comput. Chem. 1999, 20, 781.
'Computation of cavity shapes, sizes and plasticities.'
Comba, P.; Katsichtis, C.; Nuber, B.; Pritzkow, H.,
Eur. J. Inorg. Chem. 1999, 777.
'Solid state and solution structural properties of copper(I) compounds with bidentate phosphane ligands.'
Comba, P.; Gavrish, S. P.; Hay, R. W.; Hilfenhaus, P.; Lampeka, Y. D.; Lightfoot, P.; Peters, A.
Inorg. Chem. 1999, 38, 1416.
'Structural variation of dinuclear transition metal compounds with a common type of ligand: Solid state and solution structures and model studies.'
Comba, P.; Kühner, A.,
Eur. J. Inorg. Chem. 1999, 509.
'Isomerism in copper(I)-induced folding of homoditopic macrocyclic ligands with bis(dithiadiimine) donor sets.'
Bol, J. E.; Buning, C.; Comba, P.; Reedijk, J.; Ströhle, M.,
J. Comput. Chem., 1998, 19, 512.
'Molecular mechanics modeling of the organic backbone of metal-free and coordinated ligands.'
Comba, P.; Gloe, K.; Inoue, K.; Krueger, T.; Stephan, H.; Yoshizuka, K., Inorg. Chem., 1998, 37, 3310.
'Molecular mechanics calculations and the metal ion selective extraction of lanthanoidions.'
Brudenell, S. J.; Bond, A. M.; Spiccia, L.; Comba, P.; Hockless, D. C. R., Inorg. Chem.,1998, 37, 3705.
'Structural, EPR and electrochemical studies of binuclear copper(II) complexes of bis(pentadentate) ligands derived from bis(1,4,7-triazacyclononane) macrocycles.'
Börzel, H.; Comba, P.; Pritzkow, H.; Sickmüller, A.,
Inorg. Chem.,1998, 37, 3853.
'Preparation, structure and electronic properties of a low spin iron(II) hexaamine compound.'
Comba, P.; Fath, A.; Hambley, T. W.; Kühner, A.; Richens, D. T.; Vielfort, A.,
Inorg.Chem., 1998, 37, 4389.
'Helical figure-of-eight-loop dicopper(I) compounds: Syntheses, structures and dynamics.'
Comba, P.; Goll, W.; Nuber, B.; Várnágy, K.,
Eur. J. Inorg. Chem. 1998, 2041.
'Transition metal coordination compounds of bisamidobispyridyl ligands.'
Comba, P.; Kanellakopulus, B.; Katsichtis, C.; Lienke, A.; Pritzkow, H.; Rominger, F.,
J. Chem. Soc., Dalton Trans. 1998, 3997.
'Synthesis and characterization of manganese(II) compounds with tetradentate ligands based on the bispidine backbone.'
Comba, P.; Cusack, R., Fairlie, D. P.; Gahan, L. R.; Hanson, G. R.; Kazmaier, U.; Ramlow, A.,
Inorg. Chem., 1998, 37, 6721.
'The solution structure of a copper(II) compound of a new cyclic octapeptide by EPR spectroscopy and force field calculations'.
Comba, P.; Nuber, B.; Ramlow, A.,
J. Chem. Soc., Dalton Trans. 1997, 347.
'Design of a new type of very rigid tetradentate ligand.'
Comba, P.; Fath, A.; Hambley, T. W.; Vielfort, A.,
J. Chem. Soc., Dalton Trans. 1997, 1691.
'Two different types of folding of isomeric macrocycles induced by metal ion coordination'.
Comba, P.; Fath, A.; Kühner, A.; Nuber, B.,
J. Chem. Soc., Dalton Trans. 1997, 1889.
'Preorganization of tetrathiamacrocyclic ligands: implications from computed and experimentally determined structures.'
Comba, P.; Hilfenhaus, P.; Karlin, K. D.,
Inorg. Chem. 1997, 36, 2309.
'Modeling of end-on m -peroxo dicopper(II) complexes'.
Comba, P.; Sickmüller, A. F.,
Angew. Chem. 1997, 109, 2089;
Angew. Chem. Int. Ed. Engl. 1997, 36, 2006.
'The solution structures of a pair of stable cobalt(III) hexaamine conformers.'
Comba, P.; Sickmüller, A. F.
Inorg. Chem. 1997, 36, 4500.
'Modeling of the redox properties of hexaaminecobalt(III/II) couples.'
Comba, P.; Hilfenhaus, P.; Nuber, B.
Helv. Chim. Acta 1997, 80, 1831.
'The structure of an isomeric pair of copper(II) tetraamines in the solid state and in solution'.
Comba, P.; Jakob, H.,
Helv. Chim. Acta 1997, 80, 1983.
'Redox potentials of tetraaminecopper(II/I) couples'
Comba, P.; Fath, A.; Nuber, B.; Peters, A.,
J. Org. Chem. 1997, 62, 8459.
'Novel ring contraction reaction for the synthesis of functionalized tetrathiamacrocyclic ligand molecules.'
Comba, P.; Hambley, T.W.; Hilfenhaus, P.; Richens, D.T.,
J. Chem. Soc., Dalton Trans., 1996, 533.
'Solid state and solution structures of two structurally related dicopper complexes with markedly different redox properties.'
Comba, P.; Fath, A.; Huttner, G.; Zsolnai, L.,
J. Chem. Soc., Chem. Commun. 1996, 1885.
'Helical transition metal compounds: The preorganization of the ligands by paracyclophane groups'.
Comba, P.; Hambley, T. W.; Hitchman, M. A.; Stratemeier, H.,
Inorg. Chem., 1995, 34, 3903.
'Interpretation of electronic and EPR spectra of copper(II)amine complexes - A test of the MM-AOM Method'.
Comba, P.; Fath, A.; Hambley, T.W.; Richens, D.T.,
Angew. Chem.,1995, 107, 2047,
Angew. Chem. Int. Ed. Engl.,1995, 34, 1883.
'Double helical dinuclear dicopper(I) complexes of macrocyclic bis-dithiadiimine ligands.'
Comba, P.; Hilfenhaus, P.,
J. Chem. Soc., Dalton Trans.,1995, 3269.
'One step template synthesis and solution structures of bis(macrocyclic) octaamine dicopper(II) complexes.'
Comba, P.; Hambley, T. W.; Ströhle, M.,
Helv. Chim. Acta,1995, 78, 2042.
'The directionaly of d-orbitals and molecular mechanics calculations of octahederal transition metal compounds`
1990 - 1994
Comba, P.; Jakob, H.; Keppler, B.; Nuber, B., Inorg. Chem. 1994, 33, 3396.
"Solution Structures and Isomer Distributions of Bis(ß-Diketonato) Complexes of Titanium(IV) and Cobalt(III)."
Bernhardt, P. V.; Comba, P.; Elliot, B. L.; Lawrance, G. A.; Maeder, M.; O'Leary, M. A.; Wei, G.; Wilkes, E. N., Aust. J. Chem. 1994, 47, 1171.
'Metal-directed synthesis of a macrocyclic tetra-amine with pendant nitro or amine groups based on trans-cyclohexane-1,2-diamine.'
Comba, P., Inorg. Chem. 1994, 33, 4577.
'Prediction and interpretation of EPR spectra of low spin iron(III) complexes with MM/AOM method.'
Comba, P.; Zimmer, M. Inorg. Chem. 1994, 33, 5368.
'Molecular Mechanics and the Jahn-Teller effect'.
Bernhardt, P.V.; Comba, P, J. Chem. Soc., Chem. Commun., 1993, 113.
'Formation of exocyclic olefinic groups via stereoselective nitrosations: A new route toward pendant arm macrocyclic ligands.'
Balla, J.; Bernhardt, P. V.; Buglyo, P.; Comba, P.; Hambley, T.W.; Schmidlin, R.; Stebler, S. S.; Várnagy, K., J. Chem. Soc., Dalton Trans. 1993, 1143.
'Chiral tetradentates based on aminoacids: Template syntheses, and physical properties of the free ligands and their transition metal complexes.'
Bernhardt, P. V.; Comba, P., Inorg. Chem. 1993, 32, 2798.
'Prediction and interpretation of electronic spectra of transition metal complexes via the combination of molecular mechanics and angular overlap model calculations.'
Bernhardt, P. V.; Comba, P.; Hambley, T.W., Inorg. Chem. 1993 32, 2804.
'Complexation of cis-6,13-dimethyl-1,4,8,11-tetraazacyclotetradecane-6,13- diamine with the first row transition metal ions cobalt(III), chromium(III) and nickel(II).'
Bernhardt, P. V.; Comba, P.; Hambley, T. W.; Sóvágó, I.; Várnagy, K., J. Chem. Soc., Dalton Trans., 1993, 2023.
'Resolution of racemic amino acids via stereoselective ligand-exchange reactions on an optically pure nickel(II) complex.'
Comba, P. Habilitation, Universität Basel 1992
'Design und Synthese von Übergangsmetallkomplexen.'
Bernhardt, P. V.; Comba, P.; Hambley, T. W.; Lawrance, G. A.; Várnagy, K., J. Chem. Soc., Dalton Trans. 1992, 355.
'Identification and isolation of the cis isomer of the pendant arm macrocycle 6,13-dimethyl-1,4,8,11-tetraazacyclotetra-decane-6,13-diamine (L2).'
Bernhardt, P. V.; Comba, P.; Hambley. T. W.; Martin, L. L.; Várnagy, K.; Zipper, L., Helv. Chim. Acta 1992, 75, 145.
'Chiral tetraamines based on (S)-2-(aminomethyl)pyrrolidine: Template synthesis and properties of copper(II) complexes.'
Bernhardt, P. V.; Comba, P.; Gyr, T.; Várnagy, K., Inorg. Chem. 1992, 31, 1220.
'Predictions and methods of separation of racemic bidentate ligands via stereoselective ligand exchange reactions.'
Bernhardt, P. V.; Comba, P., Inorg. Chem. 1992, 31, 2638.
'Molecular mechanics calculations of transition metal complexes.'
Bernhardt, P. V.; Comba, P.; Hambley, T. W.; Massoud, S. S.; Stebler, S., Inorg. Chem. 1992, 31, 2644.
'Determination of solution structures of binuclear copper (II) complexes.'
Comba, P.; House, D. A.; Jackson, W. G.; Marty, W.; Stoeckli-Evans, H.; Zipper, L. Helv. Chim. Acta 1992, 75, 1130.
'Base hydrolysis of cobalt(III) pentaamine complexes - The [Co(dien) (dapo)X]n+ system. I. Syntheses, structures, configuration and spectros-copy.'
Comba, P.; Jackson, W. G.; Marty, W.; Zipper, L., Helv. Chim. Acta1992, 75, 1147.
'Base hydrolysis of cobalt(III) pentaamine complexes - The [Co(dien) (dapo)X]n+ system. II. Structure and reactivity of the pentacoordinate intermediate.'
Comba, P.; Jackson, W. G.; Marty, W.; Zipper, L., Helv. Chim. Acta , 1992, 75, 1172.
'Base hydrolysis of cobalt(III) pentaamine complexes - The [Co(dien)(dapo)Xn+ system. III. The internal conjugate base mechanism.'
Bernhardt, P. V.; Comba, P.; Mahu-Rickenbach, A.; Stebler, S.; Steiner, S.; Várnagy, K.; Zehnder, M., Inorg. Chem. 1992, 31, 4194.
'Complexes of the novel tridentate di-(2'-pyridyl)methanamine (dipa).'
Bernhardt, P. V.; Comba. P., Helv. Chim. Acta 1991, 74, 1834; 1992, 75, 645.
'A molecular mechanics analysis of complexes of the sexidentate macrocycles cis- and trans-6,13-dimethyl-1,4,8,11-tetraazacyclote-tradecane-6,13-diamine.'
Comba P.; Hambley, T. W.; Lawrance, G. A.; Martin, L. L.; Renold, P.; Várnagy, K., J. Chem. Soc., Dalton Trans. 1991, 277.
'Template syntheses of chiral tetradentate ligands derived from L-amino acids. Characterization of their copper(II) complexes.'
Bernhardt, P. V.; Comba, P.; Hambley, T. W.; Lawrance, G. A., Inorg. Chem. 1991, 30, 942.
'Coordination of the sexidentate macrocycle 6,13-dimethyl-1,4,8,11- tetraazacyclo-tetradecane-6,13-diamine to iron(III).'
Stratemeier, H.; Hitchman, M. A.; Comba, P.; Bernhardt, P. V.; Riley, M. J., Inorg. Chem. 1991, 30, 4088.
'EPR spectrum and metal-ligand bonding parameters of a low-spin (hexaamine)iron(III) complex.'
Comba, P.; Lawrance, G. A.; Manning, T. M.; Markiewicz, A.; Murray, K. S.; O'Leary, M. A.; Skelton, B. W.; White, A. H., Aust. J. Chem. 1990, 43, 69.
'Synthesis, crystal structure and magnetism of a macrocyclic binuclear dicopper(II) amino alcohol complex from a metal-directed reaction involving formaldehyde and nitroethane.'
Comba, P.; Hörmann, A.; Martin, L. L.; Zipper, L., Helv. Chim. Acta 1990, 73, 874.
'Stereoselective coordination to chiral matri ces. Cobalt(III) chemistry of simple facially coordinating chiral triamines.'
Bernhardt, P. V.; Comba, P.; Curtis, N. F.; Hambley, T. W.; Lawrance, G. A.; Maeder, M.; Siriwardena, A., Inorg. Chem. 1990, 29, 3208.
'Coordination of the 'pendant-arm' macrocycle 6,13-diamine-6,13-dimethyl-1,4,8,11-tetraazacyclotetradecane to chromium(III). Crystal structure and physical properties of the hexacoordinated complex ion.'
Bernhardt, P. V.; Comba, P.; Hambley, T. W.; Lawrance, G. A.; Martin, L. L., J. Chem. Soc., Dalton Trans. 1990, 2859.
'Synthesis, physical properties and X-ray crystal structure of an oxovanadium(IV) complex of the pendant-arm macrocycle 6,13-dimethyl-1,4,8,11-tetraazacyclotetra-decane-6,13-diamine.'
Bernhardt, P. V.; Comba, P.; Gahan, L. R.; Lawrance, G. A., Aust. J. Chem. 1990, 43, 2035.
'Dicopper(II) complexes of spiro-macrobicycles with aza and thia-aza donor sets.'
1980 - 1989
Comba, P., Inorg. Chem. 1989, 28, 426.
'Coordination geometries for hexaamine cage complexes.'
Comba, P; Maeder, M.; Zipper, L., Helv. Chim. Acta 1989, 72, 1029.
'Energy minimized structures and calculated and experimental isomer distributions in the cobalt(III) hexaamine system CoL23+ with the chiral facially coordinating triamine L = 1,2,4-butanetriamine.'
Comba, P.; Curtis, N. F.; Lawrance, G. A.; O'Leary, M. A.; Skelton, B. W.; White, A.H., J. Chem. Soc., Dalton Trans. 1988, 497.
'Synthesis of a thirteen-membered tetraazamacrocycle employing formaldehyde and nitroalkanes directed by metal ions. Crystal structures of (12-methyl-12-nitro-1,4,7,10-tetraazacyclotridecane)copper(II) perchlorate and µ-chloro-1,1,1-trichloro-2-(12- methyl-12-nitro-1,4,7,10-tetraazacyclotridecane)copper(II).'
Comba, P.; Curtis, N. F.; Lawrance, G. A.; O'Leary, M. A.; Skelton, B. W.; White, A H., J. Chem. Soc., Dalton Trans. 1988, 2145.
'Comparison of thirteen- to sixteen-membered tetraazacyclo-alkane copper(II) complexes derived from template synthesis involving nitroethane and formaldehyde. Crystal structures of (10-methyl-10-nitro-1,4,8,12-tetraazacyclopentadecane)copper(II) and (3-methyl-3-nitro-1,5,9,13-tetraazacyclohexadecane)copper(II) perchlorate.'
Comba, P.; Helm, L., Helv. Chim. Acta 1988, 71, 1406.
'Solution structure and reactivity of decavanadate.'
Comba, P.; Lawrance, G. A.; Rossignoli, M.; Skelton, B. W.; White,A. H., Aust. J. Chem. 1988, 41, 773.
'Synthesis of a cis-N2S2 donor macrocycle by metal-directed condensation of formaldehyde, nitroethane and a diaminodithiaalkane. Crystal structure of the (6- methyl-6-nitro-1,11-dithia-4,8-diazacyclotetradecane) copper(II) perchlorate product.'
Comba, P.; Hambley, T. W.; Zipper, L., Helv. Chim. Acta 1988, 71, 1875.
'Energy minimized structures and calculated and experimental isomer distributions in the cobalt(III) hexaamine system Co(trap)23+ (trap = 1,2,3-propanetriamine).'
Comba, P.; Merbach, A. E., Inorg. Chem. 1987, 26, 1315.
'The titanyl question revisited.'
Comba, P.; Creaser, I. I.; Gahan, L. R.; Harrowfield, J. MacB.; Lawrance. G. A.; Martin, L. L.; Mau, A. W. H.; Sargeson, A. M.; Sasse, W. H. F.; Snow, M. R., Inorg. Chem. 1986, 25, 384.
'Macrobicyclic chromium(III) hexaamine complexes.'
Comba, P.; Sargeson, A. M., Aust. J. Chem. 1986, 39, 1029.
'EPR spectroscopy of a trigonal prismatic vanadium cage complex: [1,8-diammonio-3,6,10,13,16,19-hexaazabicyclo-[6.6.6]icosanato(3,6)vanadium(IV)](4+).'
Lawrance, G. A.; Skelton, B. W.; White, A. H.; Comba, P., Aust. J. Chem. 1986, 39, 1101.
'An unusual cleavage and macrocyclization in the zinc-aqueous acid reduction of [2-methyl-2-nitro-N,N´-bis(pyridin-2-ylmethyl)-propane-1,3-diamine]copper(II) cation. Crystal structure of the (6,13-diamino-6,13-dimethyl-1,4,8,11-tetraazacyclo-tetradecane)copper(II) perchlorate product.'
Comba, P.; Curtis, N. J.; Jackson, W. G.; Sargeson, A. M., Aust. J. Chem. 1986, 39, 1297.
'Synthesis and substitution stereochemistry of trans-chloro(trifluoromethane-sulfonato) bis(ethylenediamine)cobalt(III) trifluoromethanesulfonate.'
Comba, P.; Sargeson, A. M., Phosphorus and Sulfur 1986, 28, 137.
'Electronic and ligand structure dictated effects for trigonal and rhombic symmetries of transition metal cage complexes.'
Comba, P.; Curtis, N. F.; Lawrance, G. A.; Sargeson, A. M.; Skelton, B. W.; White, A. H. Inorg. Chem. 1986, 25, 4260.
'Template synthesis involving carbon acids. Synthesis and characterization of (3,10-dimethyl-3,10-dinitro-1,4,8,11-tetraazacyclotetradecane)copper(II) and (1,9-diamino-5-methyl-5-nitro-3,7-diazanonane)copper(II) cations and nitro group reduction products.'
Comba, P.; Sargeson, A. M., J. Chem. Soc., Chem. Commun.1985, 51.
'Is the E2 mechanism required to explain base hydrolysis of cobalt(III) amine complexes in the limit of general base catalysis?'
Comba, P.; Mau, A. W. H.; Sargeson, A. M., J. Phys. Chem. 1985, 89, 394.
'The excited state decay of the macrobicyclic hexaamine chromium(III) cage complexes Cr(III)sar3+ and Cr(III)diamsar3+.'
Comba, P.; Engelhardt, L. M.; Harrowfield, J. MacB.; Lawrance, G. A.; Martin, L. L.; Sargeson, A. M.; White, A. H., J. Chem. Soc., Chem. Commun. 1985, 174.
'Synthesis and characterisation of a stable hexaamine vanadium(IV) cage complex.'
Comba, P.; Engelhardt, L. M.; Harrowfield, J. MacB.; Horn, E.; Sargeson, A. M., Snow, M. R.; White, A. H., Inorg. Chem. 1985, 24, 2325.
'Analysis of trigonal prismatic and octahedral preferences in hexaamine cage complexes.'
Comba, P.; Hambley, T. W.; Lawrance, G. A., Helv. Chim. Acta 1985, 68, 2332.
'Template synthesis, crystal structure and spectroscopic characterization of [N,N'-bis(2-pyridylmethylene)-1,3-diamino-2-methyl-2-nitropropane] copper(II)perchlorate.'
Jackson, W. G.; Hookey, M. L.; Randall, M. L.; Comba, P.; Sargeson, A. M., Inorg. Chem. 1984, 23, 2473.
'Base hydrolysis of anionopentaaminecobalt(III) complexes - The role of ion-association, and the question of a common coordinatively unsaturated intermediate.'
Gainsford, G. J.; House, D. A.; Marty, W.; Comba, P., Cryst. Struct. Commun. 1982, 11, 215.
'D L -abc,def-(1,5-diamino-3-azapentane,N,N,N)(1,3-diaminopropane-2-ol,N,N,O)-cobalt(III) chloride tetrachlorozincate(II): C7H23Cl5CoN5OZn.'
Comba, P., Thèse de doctorat, Université de Neuchâtel 1981.
'Synthetic studies and mechanistic investigations of base catalyzed substitution on some new cobalt(III) complexes.'
Comba, P.; Marty, W., Helv. Chim. Acta 1980, 63, 693.
'Complete racemisation in the base hydrolysis of optically active mer-chloro(diethylenetriamine)(1,3-diaminopropane-2-ol-N,N') cobalt(III) tetrachlorozinate.'
Lectures 2009 - 2012
July 2012
ICPP7, Jeju, Korea
‘Iron-catalyzed oxidation reactions – ligand control of structure, electronics and reactivity.‘
June 2012
ISMEC2012, Lisbon, Portugal
‘Modeling of molecular properties. Fundamental principles and case studies with transition metal complexes.‘
March 2012
University of Tsukuba, Tsukuba, Japan
‘Iron-catalyzed oxidation, oxygenation and halogenation reactions.‘
March 2012
Osaka University, Osaka, Japan
‘Iron-catalyzed oxidation reactions – ligand control of structure, electronics and reactivity.‘
March 2012
Hexagon Meeting, Symposium “Energy Conversion”, Kyoto, Japan
‘Towards photocatalysis with transition metal bispidine complexes.‘
March 2012
Modeling Workshop, Erlangen
‘Modeling of molecular properties. Fundamental principles and case studies with transition metal compounds.‘
December 2011
Molecular Transformation, Heidelberg-UQ meeting, The University of Queensland, Brisbane, Australia
‘Oligonuclear transition metal compounds. Structures, electronic properties, reactivities and theoretical models.‘
December 2011
IC11, Perth, Australia
‘Iron-catalyzed oxidation reactions. Ligand control of structure, electronics and reactivity.‘
November 2011
Universität Aachen, GDCh Vortrag
‘Mehrkernige Übergangsmetallkomplexe - Strukturen, elektronische Eigenschaften, Reaktivitäten und theoretische Modelle.‘
November 2011
Applied Theory on Molecular Systems - ATOMS, Hyderabad, India
‘Iron-catalyzed oxidation reactions – ligand control of structure, electronics and reactivity.‘
November 2011
IIT Kanpur, India
‘The various pathways of nonheme iron catalysts.‘
Oktober 2011
Nanotracking Virtual Institute, Kickoff Meeting, Dresden
‘Design and synthesis of copper-selective ligands.‘
September 2011
FGHaloproc, Bad Hohnstein, Dresden
‘The various pathways of nonheme iron catalysts.‘
August 2011
Challenges in Computational Homogeneous Catalysis, Stockholm
‘Mechanistic aspects of the activation of dioxygen by high-valent iron complexes.‘
August 2011
Icbic, Vancouver
‘Second generation mimics for the enzyme purple acid phosphatase.‘
Juli 2011
BECAS Europe, Universität Heidelberg
‘Contributions of chemistry to the progress of society.‘
Juni 2011
ScotDalton, Edinburgh, UK
‘Iron-catalyzed oxidation reactions – ligand control of structure, electronics and reactivity.‘
Januar 2011
Universität Frankfurt, GDCh Vortrag
‘Iron-catalyzed oxidation reactions – ligand control of structure, electronics and reactivity.‘
November 2010
“Molecular Modelling – 2010: Advances in Biomolecular and Materials Modelling” Melbourne, Australia
‘Structure and function. Fundamental principles and case studies with transition metal complexes.‘
November 2010
Monash University, Melbourne, Australia
'Iron-catalyzed oxidation reactions - ligand control of structure, electronics and reactivity.'
November 2010
Gesprächskreis Natur- und Geisteswissenschaften, Heidelberg, Germany
'Wasser und Leben'
October 2010
Hansgrohe Wassersymposium 2010, Schiltach, Germany
'Wasser und Leben.'
September 2010
Chem. Comm. O2 Meeting, Osaka-Seoul, Japan-Korea
'Iron-catalyzed oxidation reactions - ligand control of structure, electronics and reactivity.'
September 2010
JSPS Coordination Chemistry Meeting, Osaka, Japan
'Bispidine coordination chemistry - from bioinorganic model compounds to catalysis.'
September 2010
Tokoku University, Sendai, Japan
'Structure and function. Fundamental principles and case studies with transition metal complexes.'
September 2010
Joint workshop (UCL Berkley, Northwestern University, University of Heidelberg)
'Concepts and Advances in Modern Catalysis'
'The predictable variation of structure, electronics and reactivity of nonheme iron oxidation catalysts.'
July 2010
ICCC39, Adelaide, Australia
'The predictable variation of structure, electronics and reactivity of nonheme iron oxidation catalysts.'
March 2010
"Symposium in Honor of Clark Landis" (ACS Award in Organometallic Chemistry), ACS Meeting, San Francisco, USA
'Iron-catalyzed oxidation reactions - ligand control of structure, electronics and reactivity.'
March 2010
Rahu Catalytics Meeting, University of Heidelberg
'Oxygen activation with iron-bispidine complexes.'
February 2010
MPI für Bioanorganische Chemie, Mülheim an der Ruhr
'Iron-catalyzed oxidation reactions - ligand control of structure, electronics and reactivity.'
January 2010
Universität Göttingen, Germany
'Oxygen activation with non-heme iron complexes - ligand control of structure, electronics and reactivity'.
December 2009
Forschungszentrum Dresden-Rossendorf, Germany
'Molecular modeling of Inorganic compounds'.
November 2009
Dimitryi Mendeleev Scientific Forum, St. Petersburg, Russia
'Prediction and interpretation of properties of transition metal compounds - what we have learnt from Medeleev`s contributions'.
November 2009
'Symposium on Advanced Biological Inorganic Chemistry - SABIC4, Mumbai, India
Oxygen activation with non-heme iron complexes - ligand control of structure, electronics and reactivity'.
October 2009
2nd Symposium on Modeling of Chemical and Biological Reactivity,
Wildbad Kreuth, Germany
'The determination of molecular structures and properties by the combiantion of EPR spectroscopy with computational chemistry.'
September 2009
International Symposium on Applied Bioinorganic Chemistry, Debrecen, Hungary
'The structure and reactivity of the copper(II) complexes of cyclic peptiedes.'
September 2009
Inorganic Chemistry 2009, South African Chemistry Society/Dalton/RSC, Bloemfontain, South Africa
'New pathways of nonheme-iron-catalyzed oxidation processes.'
August 2009
Indaba 7, Krüger National Park, South Africa
'Rational design - The example of single molecule magnets.'
July 2009
International Conference on Bioinorganic Chemistry,
ICBIC14, Nagoya, Japan
'New pathways of nonheme-iron-catalyzed oxidation processes.'
July 2009
Saga University, Saga, Japan
'Magnetic properties of oligonuclear cyanometalates - Syntheses, magnetism, and theory.'
July 2009
Busan National University, Busan, South Korea
'The structure and reactivity of the copper(II) complexes of cyclic peptides.'
July 2009
Andong National University, Andong, South Korea
'Magnetic properties of oligonuclear cyanometalates - Syntheses, magnetism and theory.'
July 2009
Inha University, Incheon, South Korea
'New pathways of nonheme-iron-catalyzed oxidation processes.'
June 2009
Universität Leipzig, Germany
'Neue Reaktionswege in nicht-Häm-Eisen-katalysierten Oxidationsprozessen.'
March 2009
Osaka University, Osaka, Japan
'The sciences at the University of Heidelberg.'
February 2009
Workshop of the SPP1137 "Molecular Magnetism", Bad Dürkheim,
Germany
'Magnetic properties of oligonuclear cyanometalates - Syntheses, magnetism and theory.'
Software and Patents
Comba, P.; Haaf, C.; Kerscher, M.; Lienke, A.
PCT WO 2009/010129 (Patent) 2009
'Bispidinliganden und ihre Metallkomplexe.'
Comba, P.; Kerscher, M.; Pietzsch, H.-J.; Spies, H.; Stephan, H.; Juran, S., Deutsches Patent DE 102004062568, 2006
'Radioaktive Metallkomplexe von Bispidinderivaten und deren Verwendung für die nuklearmedizinische Diagnostik und
Therapie sowie Verfahren zur Herstellung radioaktiver Metallkomplexe von Bispidinderivaten.'
Comba, P.; Koek, J. H.; Lienke, A.; Merz, M.; Tsymbal, L.
Patent WO 03/104234 A1 (2003-12-18)
'Ligand and complex for catalytically bleaching a substrate.'
Börzel, H.; Comba, P.; Hage, R.; Kerscher, M.; Lienke, A.; Merz, M.
Patent WO0248301 A1 (2002-06-20), Patent US 2002/014900 (2002-10-17)
'Ligand and complex for catalytically bleaching a substrate. '
Comba, P.; Hambley, T. W.; Lauer, G.; Melter, M.; Okon, N.
'MOMEClite, a molecular modeling package for inorganic compounds: Demo version.'
Lauer & Okon Chemische Verfahrens- & Softwareentwicklung, 2001.
Grutke, S.; Comba, P.; Katsichtis, C.
Patent WO 9740100 A1 (1997-04-17)
'Oxidation-stabilized polyamide molding compositions.'
Comba, P.; Hambley, T. W.; Lauer, G.; Okon, N.
'MOMEC97, a molecular modeling package for inorganic compounds'
Lauer & Okon Chemische Verfahrens- & Softwareentwicklung, 1997.
For information contact: Lauer&Okon, Heidelberg, Germany, e-mail: CVS-HD@T-Online.de.
Comba, P.; Hambley, T. W.; Okon, N., Altenhoff & Schmitz, Dortmund, 1995.
'MOMEC, a molecular modeling package for inorganic compounds.'
Various
Comba, P.; Kerscher, M.; Martin, B.
Ruperto Carola Forschungsmagazin, 2005, 1, 43.
'Aktivierung von Sauerstoff – Chemiker lernen von der Natur.'
Comba, P., Nachr. Chem. Tech. Lab. 1997, 45, 123.
'Trends: Anorganische Chemie (Koordinationschemie)'
Comba, P., Chimia 1993, 47, 309.
'Anwendungen von molekularem Modellieren in der Koordinationschemie.'
Universität Basel, Habilitationsarbeit:
"Design und Synthese von Übergangsmetallkomplexen", 1992.
ETH Zürich, Université de Neuchâtel, Doktorarbeit
'Synthetic studies and mechanistic investigations of base-catalyzed substitution on some new cobalt(III) complexes', 1981.
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