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TU Berlin

Inhalt des Dokuments

Publications 2005 - 2009

2009

  • A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds M. Renz, K. Theilacker, C. Lambert, M. Kaupp J. Am. Chem. Soc. 2009, 131, 16292-16302, 10.1021/ja9070859
  • Understanding Ground and Excited State Properties of Perylene Tetracarboxylic Acid Bisimide Crystals by Means of Quantum Chemical Computations H.-M. Zhao, J. Pfister, V. Settels, M. Renz, M. Kaupp, V. C. Dehm, F. Würthner, R. F. Fink, B. Engels J. Am. Chem. Soc. 2009, 131, 15662-15668, 10.1021/ja902512e
  • Coupled-Perturbed Scheme for the Calculation of Electronic g-Tensors with Local Hybrid Functionals A. V. Arbuznikov, M. Kaupp J. Chem. Theory Comput. 2009, 5, 2985-2995, 10.1021/ct900392e
  • A Trimetallic Boride Complex with an Unprecedented Type of Fluxional Gold-Boron Bonding H. Braunschweig, P. Brenner, R. D. Dewhurst, M. Kaupp, R. Müller, S. Östreicher Angew. Chemie 2009, 121, 9916-9919; Angew. Chemie, Int. Ed. Engl. 2009, 48, 9735-9738, 10.1002/anie.200904774
  • Density Functional Theory Study of the Oxoperoxo Vanadium(V) Complexes of Glycolic Acid. Structural Correlations with NMR Chemical Shifts L. L. G. Justino, M. L. Ramos, M. Kaupp, H. D. Burrows, C. Fiolhais, V. M. S. Gil J. Chem. Soc., Dalton Trans. 2009, 9735-9745, 10.1039/b910033d
  • On the self-consistent implementation of general occupied-orbital dependent exchange-correlation functionals with application to the B05 functional A. V. Arbuznikov, M. Kaupp J. Chem. Phys. 2009, 131, 084103/1-12, 10.1063/1.3205003
  • Characteristic Spin-Orbit Induced 1H(CH2) Chemical Shifts upon Deprotonation of Group 9 Polyamine Aqua and Alcohol Complexes M. Hyvärinen, J. Vaara, A. Goldammer, B. Kutzky,  K. Hegetschweiler, M. Kaupp, M. Straka J. Am. Chem. Soc. 2009, 131, 11909-11918, 10.1021/ja903637m
  • Disila-Phantolide and Derivatives: Synthesis and Olfactory Characterization of Silicon-Containing Derivatives of the Musk Odorant Phantolide S. Metz, J. B. Nätscher, C. Burschka, K. Götz, M. Kaupp, P. Kraft, R. Tacke Organometallics 2009, 28, 4700-4712, 10.1021/om9003219
  • Local hybrid functionals that explicitly depend on spin polarization  A. V. Arbuznikov, H. Bahmann, M. Kaupp J. Phys. Chem. A 2009, 113, 11898-11906, 10.1021/jp903233q
  • Diphosphines with strongly polarized PP-bonds: Hybrids between covalent molecules and donor-acceptor adducts with flexible molecular structures S. Burck, K. Götz, M. Kaupp, M. Nieger, J. Schmedt auf der Günne, D. Gudat J. Am. Chem. Soc. 2009, 131, 10763-10774, 10.1021/ja903156p
  • Formation and Characterization of the Iridium Tetraoxide Molecule with Iridium in the Oxidation State +VIII Y. Gong, M. Zhou, M. Kaupp, S. Riedel Angew. Chem. 2009, 121, 8019-8023; Angew. Chem. Int. Ed. Engl. 2009, 48, 7879-7883, 10.1002/anie.200902733
  • Synthesis, Structure and Bonding of Novel Homodinuclear Cobalt and Nickel Borylene Complexes H. Braunschweig, B. Christ, M. Colling, M. Forster, K. Götz, M. Kaupp, K. Radacki, F. Seeler Chem. Eur. J. 2009, 15, 7150-7155, 10.1002/chem.200900679
  • Carboalumination of a Cr-Cr Quintuple Bond A. Noor, G. Glatz, R. Müller, M. Kaupp, R. Kempe Nature Chemistry 2009, 1, 322-325, 10.1038/nchem.255
  • Validation of Broken-Symmetry Density Functional Methods for the Calculation of Electron Paramagnetic Resonance Parameters of Dinuclear Mixed-Valence MnIVMnIII Complexes S. Schinzel, M. Kaupp Can. J. Chem. 2009, 87, 1521-1539, 10.1139/V09-094
  • Silicon Analogues of the RXR-Selective Retinoid Agonist SR11237 (BMS649) W. P. Lippert, C. Burschka, K. Götz, M. Kaupp, D. Ivanova, C. Gaudon, Y. Sato, P. Antony, N. Rochel, D. Moras, H. Gronemeyer, R. Tacke ChemMedChem 2009, 4, 1143-1152, 10.1002/cmdc.200900090
  • Metal-Metal Distances at the Limit: Cr-Cr 1.73 Å, the Importance of the Ligand and its Fine Tuning A. Noor, G. Glatz, R. Müller, M. Kaupp, R. Kempe Z. Allg. Anorg. Chem. 2009, 635, 1149-1152, 10.1002/zaac.200900175
  • Jacobsen’s Catalyst for Hydrolytic Kinetic Resolution: Structure Elucidation of Paramagnetic Co(III) Salen Complexes in Solution via Combined NMR and Quantum Chemical Studies S. Kemper, P. Hrobarik, M. Kaupp. N. E. Schloerer J. Am. Chem. Soc. 2009, 131, 4172-4173. Erratum: J. Am. Chem. Soc. 2009, 131, 6641-6641, 10.1021/ja806151g
  • Combining NMR spectroscopy and quantum chemistry as tools to quantify spin density distributions in molecular magnetic compounds M. Kaupp, F. H. Köhler Coord. Chem. Rev. 2009, 253, 2376-2386, 10.1016/j.ccr.2008.12.020
  • Structure of the nucleotide radical formed during reaction of CDP/TTP with the E441Q-a2b2 of E. coli ribonucleotide reductase H. Zipse, E. Artin, S. Wnuk, G. J. S. Lohman, D. Martino, R. G. Griffin, S. Kacprzak, M. Kaupp, B. Hoffman, M. Bennati, J. Stubbe, N. Lees J. Am. Chem. Soc. 2009, 131, 200-211, 10.1021/ja806693s
  • Relativistic Two-Component Calculations of Electronic g-Tensor for Oxo-Molybdenum(V) and Oxo-Tungsten(V) Complexes: The Important Role of Higher-Order Spin-Orbit Contributions P. Hrobárik, O. L. Malkina, V. G. Malkin, M. Kaupp Chem. Phys. 2009, 356, 229-235, 10.1016/j.chemphys.2008.10.028
  • Comparative Analysis of Electron Density and Electron Localization Function for Dinuclear Manganese Complexes with Bridging Boron and Carbon Ligands K. Götz, M. Kaupp, H. Braunschweig, D. Stalke Chem. Eur. J. 2009, 15, 623-632, 10.1002/chem.200801073
  • The highest oxidation states of the transition metal elements S. Riedel, M. Kaupp Coord. Chem. Rev. 2009, 253, 606-624, 10.1016/j.ccr.2008.07.014
  • NMR Parameters of Transition Metal Complexes. Methods and Applications M. Kaupp, M. Bühl in Computational Inorganic and Bioinorganic Chemistry (in Encyclopedia of Inorganic Chemistry) Eds. E. Solomon, R. B. King, R. A. Scott, Wiley, Chichester 2009, pp. 91-108 (Review).

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2008

  • Synthesis, Crystal Structure, EPR and DFT studies and Redox Properties of [2]Tetramethyl-disilacobaltocenophane H. Braunschweig, F. Breher, M. Kaupp, M. Groß, T. Kupfer, D. Nied, K. Radacki, S. Schinzel Organometallics 2008, 27, 6427-6433, 10.1021/om8003724
  • Exciton Trapping in pi-conjugated Materials: A Quantum-Chemistry Based Protocol Applied to Perylene Bisimide Dye Aggregates R. F. Fink, J. Seibt, V. Engel, M. Renz, M. Kaupp, S. Lochbrunner, H.-M. Zhao, J. Pfister, F. Würthner, B. Engels J. Am. Chem. Soc. 2008, 130, 12858-12859, 10.1021/ja804331b
  • Is Allred’s [Hg(cyclam)]3+ a True HgIII Complex? P. Hrobárik, M. Kaupp, S. Riedel Angew. Chem. 2008, 120, 8759-8761; Angew. Chem. Int. Ed. Engl. 2008, 47, 8631-8633, 10.1002/ange.200802233
  • Synthesis and Structure of a Ferrocenyl Boron Dication H. Braunschweig, M. Kaupp, C. Lambert, D. Nowak, K. Radacki, S. Schinzel, K. Uttinger Inorg. Chem. 2008, 47, 7456-7458, 10.1021/ic800876p
  • Synthesis, Reactivity and Electronic Structure of [n]Vanadoarenophanes: An Experimental and Theoretical Study H. Braunschweig, M. Kaupp, C. J. Adams, T. Kupfer, K. Radacki, S. Schinzel J. Am. Chem. Soc. 2008, 130, 11376-11393, 10.1021/ja802034p
  • Oxoperoxo Vanadium(V) Complexes of L-Lactic Acid: Density Functional Theory Study of Structure and NMR Chemical Shifts L. L.G. Justino, M. L. Ramos, F. Nogueira, A. J. F. N Sobral, C. F. G. C. Geraldes, M. Kaupp, H. D. Burrows, C. Fiolhais, V. M. S. Gil Inorg. Chem. 2008, 47, 7317-7326, 10.1021/ic800405x
  • What Can We Learn from the Adiabatic Connection Formalism about Local Hybrid Functionals? A. V. Arbuznikov, M. Kaupp J. Chem. Phys. 2008, 128, 214107/1-12, 10.1063/1.2920196
  • Structure and Electron Paramagnetic Resonance Parameters of the Manganese Site of Concanavalin A Studied by Density Functional Methods S. Schinzel, R. Müller, M. Kaupp Theor. Chem. Acc. 2008, 120, 437-445, 10.1007/s00214-008-0420-0
  • Quantum chemical study of trivalent group-12 fluorides S. Riedel, M. Kaupp, P. Pyykkö Inorg. Chem. 2008, 47, 3379-3383, 10.1021/ic702384y
  • A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the modified matrix Dirac-Kohn-Sham equation S. Komorovský, M. Repiský, O. L. Malkina, V. G. Malkin, I. Malkin Ondík, M. Kaupp, J. Chem. Phys. 2008, 128, 104101/1-15, 10.1063/1.2837472
  • Car-Parrinello Molecular Dynamics Simulations and EPR Property Calculations on Aqueous Ubisemiquinone Radical Anion J. R. Asher, M. Kaupp, Theor. Chem. Acc. 2008, 119, 477-487, 10.1007/s00214-007-0408-1
  • Stable CI3+ Salts and Attempts to Prepare CHI2+ and CH2I+ I. Raabe, D. Himmel, S. Müller, N. Trapp, M. Kaupp, I. Krossing, J. Chem. Soc., Dalton Trans. 2008, 946-956, 10.1039/b714271d

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2007

  • Local hybrid functionals: An assessment for thermochemical kinetics M. Kaupp, H. Bahmann, A. V. Arbuznikov, J. Chem. Phys. 2007, 127, 194102/1-12, 10.1063/1.2795700
  • Mercury is a Transition Metal: The First Experimental Evidence for HgF4 X. Wang, L. Andrews, S. Riedel , M. Kaupp, Angew. Chem. 2007, 119, 8523-8527; Angew. Chem. Int. Ed. Engl. 2007, 46, 8371-8375, 10.1002/anie.200703710
  • Computational Studies of EPR Parameters for Paramagnetic Molybdenum Complexes. II. Larger Mo V Systems Relevant to Molybdenum Enzymes J. Fritscher, P. Hrobárik, M. Kaupp, Inorg. Chem. 2007, 46, 8146-8161, 10.1021/ic070341e
  • The New l6Si-Silicate Dianion [Si(NCO)6]2-: Synthesis and Structural Characterization of [K(18-crown-6)]2[Si(NCO)6] O. Seiler, Chr. Burschka, K. Götz, M. Kaupp, S. Metz , R. Tacke, Angew. Chem. 2007, 119, 7131-7135; Z. Anorg. Allg. Chem. 2007, 633, 2667-2670, 10.1002/zaac.200700189
  • Unusual Si-Coordination Polyhedra: Non-VSEPR Structures of Zwitterionic l5Si-Silicates With an SiS2N2C or SiS2O2C Skeleton R. Tacke, C. Burschka, D. Troegel, S. Riedel, M. Kaupp, Angew. Chem. 2007, 119, 7131-7135; Angew. Chem. Int. Ed. 2007, 46, 7001-7005.
  • Nuclear shielding constants from localized local hybrid exchange-correlation potentials A. V. Arbuznikov, M. Kaupp, Chem. Phys. Lett. 2007, 442, 496-503, 10.1016/j.cplett.2007.06.015
  • High-valent technetium fluorides. Does TcF7 exist? S. Riedel, M. Renz, M. Kaupp, Inorg. Chem. 2007, 46, 5734-5738, 10.1021/ic7007039
  • Density Functional Study of EPR Parameters and Spin-Density Distribution of Azurin and Other Blue-Copper Proteins C. Remenyi, R. Reviakine, M. Kaupp, J. Phys. Chem. B 2007, 111, 8290-8304, 10.1021/jp071745v
  • Local hybrid exchange-correlation functionals based on the dimensionless density gradient A. V. Arbuznikov, M. Kaupp, Chem. Phys. Lett. 2007, 440, 160-168, 10.1016/j.cplett.2007.04.020
  • Computational Studies of EPR Parameters for Paramagnetic Molybdenum Complexes. I. Method Validation on Small and Medium-Sized Systems J. Fritscher, P. Hrobárik, M. Kaupp, J. Phys. Chem. B 2007, 111, 4616-4629, 10.1021/jp070638y
  • A thermochemically competitive local hybrid functional without gradient correction H. Bahmann, A. Rodenberg, A. V. Arbuznikov, M. Kaupp, J. Chem. Phys. 2007, 126, 011103/1-4, 10.1063/1.2429058
  • Density Functional Calculations of NMR Chemical Shift Tensors for Paramagnetic Systems with Arbitrary Spin Multiplicity. Validation on 3d-Metallocenes. P. Hrobárik, R. Reviakine, A. V. Arbuznikov, O. L. Malkina, V. G. Malkin, F. H. Köhler, M. Kaupp, J. Chem. Phys. 2007, 126, 024107/1-19, 10.1063/1.2423003
  • Understanding the EPR Parameters of Glycine-Derived Radicals. The Case of N-Acetylglycyl in the N-Acetylglycine Single-Crystal Environment S. Kacprzak, R. Reviakine, M. Kaupp, J. Phys. Chem. B 2007, 111, 811-819, 10.1021/jp0660379
  • Understanding the EPR Parameters of Protein-Bound Glycyl Radicals S. Kacprzak, R. Reviakine, M. Kaupp, J. Phys. Chem. B 2007, 111, 820-831, 10.1021/jp0674571
  • Hyperfine coupling tensors of benzosemiquinone radical anion from Car-Parrinello molecular dynamics J. R. Asher, M. Kaupp, Chem. Phys. Chem. 2006, 8, 69-79, 10.1002/cphc.200600325
  • On the Role of Radial Nodes of Atomic Orbitals for Chemical Bonding and the Periodic Table M. Kaupp, J. Comput. Chem. 2007, 28, 320-325, 10.1002/jcc.20522

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2006

  • Where is the limit of highly fluorinated high-oxidation state osmium species? S. Riedel, M. Kaupp, Inorg. Chem. 2006, 45, 10497-10502.
  • Calculation of Zero-Field Splitting Parameters. Comparison of a Two-Component Non-Colinear Density Functional Method and a One-Component Perturbational Approach R. Reviakine, A. V. Arbuznikov, J.-C. Tremblay, C. Remenyi, O. L. Malkina, V. G. Malkin, M. Kaupp, J. Chem. Phys. 2006, 125, 054110/1-12.
  • Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus model E. Malkin, I. Malkin, O. L. Malkina, V. G. Malkin, M. Kaupp, Phys. Chem. Chem. Phys. 2006, 8, 4079-4085.
  • From local hybrid functionals to "localized local-hybrid" potentials: Formalism and thermochemical tests A. V. Arbuznikov, M. Kaupp, H. Bahmann, J. Chem. Phys. 2006, 124, 204102-1-15.
  • Molecular Mechanical Devices Based on Quinone-Pyrrole and Quinone-Indole Dyads. A Computational Study S. Kacprzak, M. Kaupp, J. Phys. Chem. B 2006, 110, 8158-8165.
  • Protein-Cofactor Interactions and EPR Parameters for the QH Quinol Binding Site of Quinol Oxidase. A Density Functional Study S. Kacprzak, M. Kaupp, F. MacMillan, J. Am. Chem. Soc. 2006, 128, 5659-5671.
  • Die höchsten Oxidationszustände der 5d-Elemente: der Fall Iridium(+VII) S. Riedel, M. Kaupp, Angew. Chemie 2006, 118, 3791-3794; Revising the highest oxidation states of the 5d elements: The case of iridium(+VII) S. Riedel, M. Kaupp Angew. Chemie, Int. Ed. Engl. 2006, 45, 3708-3711.
  • Density functional study of EPR parameters and spin density distributions of dicopper(I) complexes with bridging azo and tetrazine radical anion ligands C. Remenyi, R. Reviakine, M. Kaupp, J. Phys. Chem. A 2006, 110, 4021-4033.
  • Normalization of the effective exchange hole in Becke's nondynamical correlation model: Closed-form analytic representation A. V. Arbuznikov , M. Kaupp, J. Mol. Str., Theochem 2006, 762, 151-153.
  • New route to 1-thia-closo-dodecaborane(11), closo-1-SB11H11, and its halogenation reactions. The effect of the halogen on the dipole moments and the NMR spectra and the importance of spin-orbit coupling for the 11B chemical shifts J. Machácek, J. Plesek, J. Holub, D. Hnyk, V. Vsetecka, I. Císarová, M. Kaupp, B. Stíbr, J. Chem. Soc., Dalton Trans. 2006, 1024-1029.
  • Resolution of identity Dirac-Kohn-Sham method using the large component only. Calculations of g-tensor and hyperfine tensor S. Komorovský, M. Repiský, O. L. Malkina, V. G. Malkin, I. Malkin, M. Kaupp, J. Chem. Phys. 2006, 124, 084108-1 - 084108-8.
  • Has AuF7 been made? S. Riedel, M. Kaupp, Inorg. Chem. 2006, 45, 1228-1234.

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2005

  • Relativitätstheorie: Einstein in der Chemie. M. Kaupp, Spektrum der Wiss. 2005, December Issue, pp. 166-172.
  • Understanding Substituent Effects on 29Si Chemical Shifts and Bonding in Disilynes. A Quantum Chemical Analysis D. Auer, M. Kaupp, C. Strohmann, Organometallics 2005, 24, 6331-6337.
  • Relativistic two-component calculations of electronic g-tensors that include spin polarization I. Malkin, O. L. Malkina, V. G. Malkin, M. Kaupp, J. Chem. Phys. 2005, 123, 244103.
  • Where is the Spin? Understanding Electronic Structure and g-Tensors for Ruthenium Complexes with Redox-Active Quinonoid Ligands C. Remenyi, M. Kaupp, J. Am. Chem. Soc. 2005, 127, 11399-11413.
  • Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion J. R. Asher, N. L. Doltsinis, M. Kaupp, Magn. Reson. Chem. 2005, 43, S237-S247.
  • Understanding Solvent Effects on Hyperfine Coupling Constants of Cyclohexadienyl Radicals M. Straka, M. Kaupp, E. Roduner, Theor. Chem. Acc. 2005, 114, 318-326.
  • A Heterotopically Chelated Low Valent Lead(II) Amide A. Murso, M. Straka, M. Kaupp, R. Bertermann, D. Stalke, Organometallics 2005, 24, 3576-3578.
  • Structure of the nitrogen-centered radical formed during inactivation of E. coli ribonucleotide reductase by 2'-azido-2'-deoxyuridine-5'-diphosphate: trapping of the 3'-ketonucleotide J. Fritscher, J. Antonic, S. Wnuk, G. Bar, J. H. Robblee, S. Kacprzak, M. Kaupp, R. G. Griffin, M. Bennati, J. Stubbe, J. Am. Chem. Soc. 2005, 127, 7729-7738.
  • Can Weakly Coordinating Anions Stabilize Mercury in its Oxidation State +IV? S. Riedel, M. Straka, M. Kaupp, Chem. Eur. J. 2005, 11, 2743-2755.
  • A Comparative Density Functional Study of the EPR Parameters of Amavadine C. Remenyi, M. L. Munzarova, M. Kaupp, J. Phys. Chem. B 2005, 109, 4227-4233.
  • Understanding the Conformational Dependence of Spin-Spin Coupling Constants. Through-Bond and Through-Space J(31P,31P) Coupling in Tetraphosphane-1,4-diides [M(L)x]2[P4R4] M. Kaupp, A. Patrakov, R. Reviakine, O. L. Malkina, Chem. Eur. J. 2005, 11, 2773-2782.
  • Local Hybrid Exchange-Correlation Potentials for Kohn-Sham DFT Calculations of NMR and EPR Parameters A. V. Arbuznikov, M. Kaupp, Int. J. Quantum Chem. 2005, 102, 261-271.
  • [Pb5{Mo(CO)3}: ein Polyanion mit einer planaren Pb5-Einheit L. Yong, S. D. Hoffmann, T. F. Fässler, S. Riedel, M. Kaupp, Angew. Chemie 2005, 117, 2129-2133; [Pb5{Mo(CO)3}: The first Complex Containing a Planar Pb54- Anion L. Yong, S. D. Hoffmann, T. F. Fässler, S. Riedel, M. Kaupp, Angew. Chemie, Int Ed. Engl. 2005, 44, 2092-2096.
  • Understanding Structure and Bonding in Early Actinide 6d05f0 MX6q (M = Th-Np; X = H, F) Complexes in Comparison with their Transition Metal 5d0 Analogues M. Straka, P. Hrobarik, M. Kaupp, J. Am. Chem. Soc. 2005, 127, 2591-2599.

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