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Inhalt des Dokuments

Publications 1990 - 1999

1999

  • The DFT Route to NMR Chemical Shifts M. Bühl, M. Kaupp, V. G. Malkin, O. L. Malkina, J. Comp. Chem. 1999, 20, 91-105 (review).
  • The PI4+ Cation has an Extremely Large Negative 31P Chemical Shift, Due to Spin-Orbit Coupling. A Quantum-Chemical Prediction and its Confirmation by Solid-State NMR Spectroscopy M. Kaupp, Ch. Aubauer, G. Engelhardt, T. M. Klapötke, O. L. Malkina, J. Chem. Phys. 1999, 110, 3897-3902.
  • The [Sn5]2- Cluster Compound [K-(2,2,2-crypt)]2Sn5 - Synthesis, Crystal Structure, Raman Spectrum, and Hierarchichal Relationship to CaIn2 M. Somer, W. Carillo-Cabrera, E.-M. Peters, K. Peters, M. Kaupp, H. G. von Schnering, Z. Allg. Anorg. Chem. 1999, 625, 37-42.
  • The Coordination Chemistry of the CF-Unit in Fluorocarbons: Thermodynamic Data and ab-initio Calculations on CF...Metal Ion Interactions H.-J. Buschmann, J. Hermann, M. Kaupp, H. Plenio, Chem. Eur. J. 1999, 5, 2566-2572.
  • The Role of  pi-Type Nonbonding Orbitals for Spin-Orbit Induced NMR Chemical Shifts. A DFT Study of 13C and 19F Shifts in the Series CF3IFn (n = 0, 2, 4, 6) M. Kaupp, O. L. Malkina, V. G. Malkin, J. Comput. Chem. 1999, 20, 1304-1313.
  • Novel Complexes with a Short Tungsten-Phosphorus Triple Bond P. Kramkowski, G. Baum, U. Radius, M. Kaupp, M. Scheer, Chem. Eur. J. 1999, 5, 2890-2898.
  • On the Relation between Bonding, Electronegativity, and Bond Angles in High-Valent Transition Metal Complexes M. Kaupp, Chem. Eur. J. 1999, 5, 3632-3643.
  • Charting No-Man's Land in d0 Transition-Metal Six-Coordination. Structure Predictions for the Complexes [WCl5CH3], [WCl4(CH3)2], and [WCl3(CH3)3] M. Kaupp, Angewandte Chemie 1999, 111, 3219-3221; Angew. Chemie, Int. Ed. Engl. 1999, 38, 3034-3037.
  • A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes M. Munzarová, M. Kaupp, J. Phys. Chem. A 1999, 103, 9966-9983.

1998

  • How Do Spin-Orbit Induced Heavy-Atom Effects on NMR Chemical Shifts Function? Validation of a Simple Analogy to Spin-Spin Coupling by DFT Calculations on some Iodo Compounds M. Kaupp, O. L. Malkina, V. G. Malkin, P. Pyykkö, Chem. Eur. J. 1998, 4, 118-126.
  • NMR of Transition Metal Compounds M. Kaupp, O. L. Malkina, V. G. Malkin, in: Encyclopedia of Computational Chemistry (Ed. P. v. R. Schleyer); Wiley Interscience, New York 1998 (review).
  • Ab Initio ECP/DFT Analysis of 13C and 1H Chemical Shifts and Bonding in Mercurimethanes and Organomercury Hydrides: The Role of Scalar Relativistic, Spin-Orbit, and Substituent Effects M. Kaupp, O. L. Malkina, J. Chem. Phys. 1998, 108, 3648-3659.
  • Redetermination of the Crystal Structure of Sodium Vanadate, 'alpha-Na2V2O5 H. G. von Schnering, Yu. Grin, M. Kaupp, M. Somer, R. K. Kremer, O. Jepsen, T. Chatterji, M. Weiden, Z. Kristallogr. 1998, 213, 246.
  • Solid-State Nuclear Magnetic Resonance Spectroscopic and Quantum Chemical Investigation of 13C and 17O Chemical Shift Tensors, 17O Nuclear Quadrupole Coupling Tensors and Bonding in Transition-Metal Carbonyl Complexes and Clusters R. Salzmann, M. Kaupp, M. McMahon, E. Oldfield, J. Am. Chem. Soc. 1998, 120, 4771-4783.
  • The Nonoctahedral Structures of d0, d1, and d2 Hexamethyl Complexes M. Kaupp, Chem. Eur. J. 1998, 4, 1678-1686.
  • The Unusual Fluxional Structure of Tetramethyloxotungsten. Quantum Chemical Structure Predictions for the d0 and d1 Complexes MOR4 (M = W, Re; R = H, CH3) M. Kaupp, Chem. Eur. J. 1998, 4, 2059-2071.
  • Das Clusteranion Si94- H. G. von Schnering, M. Somer, M. Kaupp, W. Carillo-Cabrera, M. Baitinger, A. Schmeding, Y. Grin Angew. Chemie 1998, 110, 2507-2509; The Cluster Anion Si94- H. G. von Schnering, M. Somer, M. Kaupp, W. Carillo-Cabrera, M. Baitinger, A. Schmeding, Y. Grin, Angew. Chemie, Int. Ed. 1998, 37, 2359-2361.
  • A Systematic Experimental and Quantum Chemical Investigation into the Structures, Stability, and Spectroscopic Properties of Alkylindium(I) Compounds: Tetrameric In4[C(SiMeRR´)3]4 versus Monomeric In-C(SiMeRR´)3 Derivatives W. Uhl, A. Jantschak, W. Saak, M. Kaupp, R.Wartchow Organometallics 1998, 17, 5009-5017.
  • Spin-Orbit Corrections to NMR Shielding Constants from Density Functional Theory. How Important are the Two-Electron Terms? O. L. Malkina, B. Schimmelpfennig, M. Kaupp, B. A. Hess, P. Chandra, U. Wahlgren, V. G. Malkin, Chem. Phys. Lett. 1998, 296, 93-104.

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1997

  • Interpretation of 13C NMR Chemical Shifts in Halomethyl Cations. On the Importance of Spin-Orbit Coupling and Electron Correlation M. Kaupp, O. L. Malkina, V. G. Malkin, Chem. Phys. Lett. 1997, 265, 55-59.
  • Trendberichte Theoretische Chemie 1996: d-Metallverbindungen M. Kaupp, Nachr. Chem. Techn. Lab. 1997, 45, 180-182.
  • The Calculation of 17O Chemical Shielding in Transition Metal Oxo Complexes. I. Comparison of DFT and ab Initio Approaches, and Mechanisms of Relativity-Induced Shielding M. Kaupp, O. L. Malkina, V. G. Malkin, J. Chem. Phys. 1997, 106, 9201-9212.
  • [Sn6(PR)6, [Sn3(PR)2Cl2] und Cu24(PR)12 (R = Triorganosilyl): Neue Zinn- und Kupfer-Phosphandiylcluster M. Driess, S. Martin, V. Pintschouk, H. Pritzkow, H. Grützmacher, M. Kaupp, Angew. Chemie 1997, 109, 1982-1985; [Sn6(PR)6, [Sn3(PR)2Cl2], and Cu24(PR)12 (R = Triorganosilyl): New Tin and Copper Phosphanediyl Clusters M. Driess, S. Martin, V. Pintschouk, H. Pritzkow, H. Grützmacher, M. Kaupp, Angew. Chemie, Int. Ed. Engl. 1997, 36, 1894-1896.

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1996

  • Ab Initio ECP/DFT Calculation and Interpretation of Carbon and Oxygen NMR Chemical Shift Tensors in Transition-Metal Carbonyl Complexes M. Kaupp, V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Eur. J. 1996, 2, 24-30.
  • NMR Chemical-Shift Anomaly and Bonding in Piano-Stool Carbonyl and Related Complexes. An ab Initio ECP/DFT Study M. Kaupp, Chem. Eur. J. 1996, 2, 348-358.
  • The Structure of Hexamethyltungsten, W(CH3)6: Distorted Trigonal Prismatic with C3 Symmetry M. Kaupp, J. Am. Chem. Soc. 1996, 118, 3018-3024.
  • Analysis of 13C and 17O Chemical Shift Tensors and an ELF View of Bonding in Fe2(CO)9 and Rh6(CO)16 M. Kaupp, Chem. Ber. 1996, 129, 527-533.
  • Interpretation of 31P-NMR Coordination Shifts for Phosphine Ligands. Ab Initio ECP/DFT Study of Chemical Shift Tensors in M(CO)5L (M = Cr, Mo, W; L = PH3, P(CH3)3, PF3, PCl3) M. Kaupp, Chem. Ber. 1996, 129, 535-544.
  • The 13C NMR Chemical Shift Tensors of Interstitial Carbides in Transition-Metal Clusters Calculated by Density-Functional Theory M. Kaupp, J. Chem. Soc., Chem. Commun. 1996, 1141-1142.
  • The Structure of XeF6 and of Compounds Isoelectronic with It. A Challenge to Computational Chemistry and to the Qualitative Theory of the Chemical Bond M. Kaupp, Chr. van Wüllen, R. Franke, F. Schmitz, W. Kutzelnigg, J. Am. Chem. Soc. 1996, 118, 11939-11950.
  • Habilitationsschrift, M. Kaupp, Universität Stuttgart, 1996.

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1995

  • Scalar Relativistic Effects on 17O NMR Chemical Shifts in Transition-Metal Oxo Complexes. An ab Initio-ECP/DFT Study M. Kaupp, V. G. Malkin, O. L. Malkina, D. R. Salahub, J. Am. Chem. Soc. 1995, 117, 1851-1852; ibid 1995, 117, 8492.
  • Calculation of Ligand NMR-Chemical Shifts in Transition-Metal Complexes Using ab Initio Effective-Core Potentials and Density Functional Theory M. Kaupp, V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett. 1995, 235, 382-388.
  • Pressure-Induced Phase Transition in CsGeBr3 Studied by X-ray Diffraction and Raman Spectroscopy U. Schwarz, H. Hillebrecht, M. Kaupp, K. Syassen, H. G. von Schnering, G. Thiele, J. Solid State Chem. 1995, 118, 20-27.
  • Formale Oxidationsstufe versus Partialladung. Ein Kommentar zu 'Die Vermeidung der Oxidationsstufe CuIII im Komplex [CuI(CF3)4]- durch Oxidation einer Trifluormethylgruppe M. Kaupp, H. G. v. Schnering, Angew. Chem. 1995, 107, 1076; Formal Oxidation State versus Partial Charge. A Comment on 'Elusiveness of CuIII Complexation; Preference for Trifluoromethyl Oxidation in the Formation of [CuI(CF3)4]- Salts' M. Kaupp, H. G. v. Schnering, Angew. Chemie, Int. Ed. Engl. 1995, 34, 986.

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1994

  • The Oxidation State +IV in Group 12 Chemistry. Ab Initio Study of ZnIV, CdIV, and HgIV Fluorides M. Kaupp, M. Dolg, H. Stoll, H. G. v. Schnering, Inorg. Chem. 1994, 33, 2122-2131.
  • Alkylation Reactions of Dialkylzinc Compounds with 1,4-Diaza-1,3-butadienes: Cationic and Radical Anionic Organozinc Intermediates. Molecular Structure of the Cationic Organozinc Species [MeZn(t-BuN=CHCH=N-t-Bu)]O3SCF3 and Me2Zn(bpy) (bpy = 2,2'-Bipyridine) E. Wissing, M. Kaupp, J. Boersma, A. L. Spek, G. van Koten, Organometallics 1994, 13, 2349-2356.
  • The Dominance of Linear 2-Coordination in Mercury Chemistry: Quasirelativistic and Nonrelativistic ab Initio Pseudopotential Study of (HgX2)2 (X = F, Cl, Br, I, H) M. Kaupp, H. G. v. Schnering, Inorg. Chem. 1994, 33, 2555-2564.
  • Origin of the Unique Stability of Condensed-Phase Hg22+. An ab Initio Investigation of MI and MII Species (M = Zn, Cd, Hg) M. Kaupp, H. G. v. Schnering, Inorg. Chem. 1994, 33, 4179-4185.
  • Ab Initio Comparison of the (MX2)2 Dimers (M = Zn, Cd, Hg; X = F, Cl, H), and Study of Relativistic Effects in Crystalline HgF2 M. Kaupp, H. G. v. Schnering, Inorg. Chem. 1994, 33, 4718-4722.

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1993

  • Ab Initio Study of Structures and Stabilities of Substituted Lead Compounds. Why is Inorganic Lead Chemistry Dominated by PbII but Organolead Chemistry by PbIV? M. Kaupp, P. v. R. Schleyer, J. Am. Chem. Soc. 1993, 115, 1061-1073.
  • The Inverted Li-Na Electronegativity: Polarity of Inorganic and Organometallic Alkali Metal Compounds C. Lambert, M. Kaupp, P. v. R. Schleyer, Organometallics 1993, 12, 853-859.
  • The Peculiar Coordination of Barium: Ab Initio Study of the Molecular and Electronic Structures of the Group 2 Dihydride Dimers M2H4 (M = Mg, Ca, Sr, Ba) M. Kaupp, P. v. R. Schleyer, J. Am. Chem. Soc. 1993, 115, 11202-11208.
  • Molekulares Quecksilber(IV)fluorid, HgF4: Eine ab Initio Untersuchung M. Kaupp, H. G. v. Schnering Angew. Chemie 1993, 105, 952-954; Gaseous Mercury(IV)fluoride, HgF4: An ab Initio Study M. Kaupp, H. G. v. Schnering, Angew. Chemie, Int. Ed. Engl. 1993, 32, 861-863.
  • Quantum Chemical Study of the Structure and Stability of Alkaline Earth Borohydrides MBH4 and HMBH4 (M = Be, Mg, Ca, Sr, Ba) A. S. Zyubin, M. Kaupp, O. P. Charkin, P. v. R. Schleyer, Russ. J. Inorg. Chem. 1993, 38, 626-635; Zh. Neorg. Khim. 1993, 38, 672-676 (russ.).
  • Non-Empirical Calculation of the Structure and Stability of Borohydrides of Zinc, Cadmium and Mercury of the Types MBH4 and HMBH4 A. S. Zyubin, M. Kaupp, O. P. Charkin, P. v. R. Schleyer, Russ. J. Inorg. Chem. 1993, 38, 1290-1299; Zh. Neorg. Khim. 1993, 38, 1387-1396 (russ.).

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1992

  • The Structural Variations of Monomeric Alkaline Earth MX2-Compounds (M = Ca, Sr, Ba; X = Li, BeH, BH2, CH3, NH2 , OH, F). An ab Initio Pseudopotential Study M. Kaupp, P. v. R. Schleyer, J. Am. Chem. Soc. 1992, 114, 491-497.
  • Rotational Barriers of Group 14 Ethane Congeners H3X-YH3 (X, Y = C, Si, Ge, Sn, Pb). An Evaluation of Results from ab Initio Pseudopotential and All-Electron Calculations P. v. R. Schleyer, M. Kaupp, F. Hampel, M. Bremer, K. Mislow, J. Am. Chem. Soc. 1992, 114, 6791-6797.
  • The Equilibrium Structures of Monomeric Group 2 and Lanthanide(II) Metallocenes MCp2 (M = Ca, Sr, Ba, Sm, Eu, Yb) Studied by ab Initio Calculations M. Kaupp, P. v. R. Schleyer, H. Stoll, M. Dolg, J. Am. Chem. Soc. 1992, 114, 8202-8208.
  • Experimental and Theoretial Comparison of Alkaline Earth and Alkali Metal Coordination. X-ray Structures of Ca, Sr and Ba Carbazoles G. Mösges, F. Hampel, M. Kaupp, P. v. R. Schleyer, J. Am. Chem. Soc. 1992, 114, 10880-10889.
  • Do Low-Coordinated Group 1-3 Cations M+nLm (M+n = K+, Rb+, Cs+, Ca+2, Sr+2, Ba+2, Sc+3, Y+3, La+3; L = NH3, H2O, HF; m = 1-3) with a Formal Noble-Gas Electron Configuration Favor Regular or 'Abnormal' Shapes? M. Kaupp, P. v. R. Schleyer, J. Phys. Chem. 1992, 96, 7316-7323.
  • Struktur- und Stabilitätstrends bei Fluormethylplumbanen M. Kaupp, P. v. R. Schleyer, Angew. Chemie 1992, 104, 1240-1242; The Structure and Stability Trends of Fluoromethylplumbanes M. Kaupp, P. v. R. Schleyer, Angew. Chemie, Int. Ed. Engl. 1992, 31, 1224-1226.
  • The Ions MCp2+ (M = Sc, La): Significantly Bent Sandwich Species M. Kaupp, O. P. Charkin, P. v. R. Schleyer, Organometallics 1992, 11, 2765-2767.
  • Model CaH2(L) and CaF2(L) Complexes (L = Ne, Ar, Kr, Xe, CO, N2): Consequences of Interactions between 'Inert-Gas' Particles and Floppy Molecules M. Kaupp, P. v. R. Schleyer, H. Stoll, J. Phys. Chem. 1992, 96, 9801-9805.

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1991

  • Pseudopotential Approaches to Ca, Sr and Ba Hydrides. Why are some Alkaline Earth MX2 Compounds Bent? M. Kaupp, P. v. R. Schleyer, H. Stoll, H. Preuss, J. Chem. Phys. 1991, 94, 1360-1366.
  • Theoretical and Experimental Study of Dia- and Paramagnetic Products from Thermal and Light-Induced Alkyl Transfer between Zinc and Magnesium Dialkyls and 1,4-Diaza-1,3-butadiene Substrates M. Kaupp, H. Stoll, H. Preuss, W. Kaim, T. Stahl, G. van Koten, E. Wissing, W. W. J. Smeets, A. L. Spek, J. Am. Chem. Soc. 1991, 113, 5606-5618.
  • The Question of Bending of the Alkaline Earth Dihalides. An ab Initio Pseudopotential Study M. Kaupp, P. v. R. Schleyer, H. Stoll, H. Preuss, J. Am. Chem. Soc. 1991, 113, 6012-6020.

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1990

  • Pseudopotential Calculations for Methyl Compounds of Zinc and Magnesium M. Kaupp, H. Stoll, H. Preuss, J. Comp. Chem. 1990, 11, 1029-1037.

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