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Scientific Publications 1990 — 1994


  1. “Theoretical Investigations of small multiply charged cations. III. NeN2+.” W. Koch, B. Liu, and G. Frenking, J. Chem. Phys. 92, 2464 (1990) online (DOI)

  2. “A Comparative Study of Isoelectronic and Isogyric Reactions: Molecular Orbital Calculations of Diatomic Hydrides and Halides.” C. A. Deakyne, J.F. Liebman, G. Frenking, and W. Koch, J. Phys. Chem. 94, 2306 (1990) online (DOI)

  3. (Review) “Historical, Spectroscopic and Chemical Comparison of Noble Gases.” C.K. Jørgensen and G. Frenking, ‘Structure and Bonding’ Vol. 73, p. 1 – 15, Springer Verlag, Heidelberg, 1990 online (DOI)

  4. (Review) “The Chemistry of the Noble Gas Elements Helium, Neon, and Argon – Experimental Facts and Theoretical Predictions.” G. Frenking and D. Cremer, ‘Structure and Bonding’ Vol. 73, p. 17 – 95, Springer Verlag, Heidelberg, 1990 online (DOI)

  5. “Light Noble Gas Chemistry: Structures, Stabilities, and Bonding of Helium, Neon and Argon Compounds.” G. Frenking, W. Koch, F. Reichel, and D. Cremer, J. Am. Chem. Soc. 112, 4240 (1990) online (DOI)

  6. “Evidence That the Cl2F+ Cation has an Asymmetric Bent (Cs) Cl–Cl–F+ Structure.” G. Frenking and W. Koch, Inorg. Chem. 29, 4513 (1990) online (DOI)

  7. “Towards an Understanding of Cram/anti-Cram Selectivity on Addition of Crotylboronates to α-Methylbutyraldehyde.” R. W. Hoffmann, H. Brinkmann and G. Frenking, Chem. Ber. 123, 2387 (1990) online (DOI)

  8. “Die Struktur von cyclischem C6S6 und C6O6.” G. Frenking, Angew. Chem. 102, 1516 (1990) online (DOI); Angew. Chem. Int. Ed. Eng. 29, 1410 (1990) online (DOI)

  9. “The low-lying electronic states of protonated C2, CCH+.” W. Koch and G. Frenking, J. Chem. Phys. 93, 8021 (1990) online (DOI)

  10. “On the crucial importance of polarization functions for the calculation of molecules with third-row elements: the conformations of chlorocarbonyl isocyanate ClC(O)NCO and the equilibrium of 1,2-dithioglyoxal with its cyclic isomer 1,2-dithiete.” V. Jonas and G. Frenking, Chem. Phys. Lett. 177, 175 (1991) online (DOI)

  11. “Röntgenstrukturuntersuchung von α-(Trimethylsilyl)benzyllithium•Tetramethylendiamin [C6H5CH(SiMe3)Li•TMEDA] und α-(Phenylthio)-benzyllithium•3 Tetrahydrofuran [C6H5CH(SPh)Li•(THF)3] – zwei zentral-chirale Benzyllithium-Verbindungen.” W. Zarges, M. Marsch, K. Harms, W. Koch, G. Frenking und G. Boche, Chem. Ber. 124, 543 (1991) online (DOI)

  12. “The Conformational Behaviour of 10-Substituted Spiro[4.5]decanes.” J. J. Wolff, G. Frenking, and K. Harms, Chem. Ber. 124, 551 (1991) online (DOI)

  13. “Substituted Ethylene Dications: Planar or Perpendicular?” G. Frenking, J. Am. Chem. Soc. 113, 2476 (1991) online (DOI)

  14. “[(C2H5O)2P(O)CHPhLi•N(CH2CH 2)3N]∞: Festkörperstruktur, Aggregation in THF-Lösung und Modellrechnungen zur Struktur eines Wadsworth-Horner-Emmons-Reagenzes.” W. Zarges, M. Marsch, K. Harms, F. Haller, G. Frenking und G. Boche, Chem. Ber. 124, 861 (1991) online (DOI)

  15. “Se4N2, ein neues Selennitrid.” K. Dehnicke, F. Schmock, K.F. Köhler und G. Frenking, Angew. Chem. 103, 564 (1991) online (DOI); Angew. Chem. Int. Ed. Engl. 30, 577 (1991) online (DOI)

  16. “The Structure of the Trimethylenemethane Dianion and the Question of Y-Aromaticity.” A. Gobbi, P. J. MacDougall, and G. Frenking, Angew. Chem. 103, 1038 (1991) online (DOI); Angew. Chem. Int. Ed. Engl. 30, 1001 (1991) online (DOI)

  17. “Theoretical challenge to the X-ray structure determination of dichloronitronium ion (‘inorganic phosgene’) Cl2NO+.” M. Brumm, G. Frenking, and W. Koch, Chem. Phys. Lett. 182, 310 (1991) online (DOI)

  18. “On the Origin of π-Facial Diastereoselectivity in Cyclohexane-Based Systems.” G. Frenking, K. F. Köhler, and M. T. Reetz, Angew. Chem. 103, 1167 (1991) online (DOI); Angew. Chem. Int. Ed. Engl. 30, 1146 (1991) online (DOI)

  19. (Review) “Quantum Mechanical Calculations of Small Molecules.” G. Frenking, ‘Supercomputer and Chemistry 2’ p. 107–132, U. Harms (Ed.), Springer-Verlag Heidelberg, 1991 ISBN-10: 3540544119 / ISBN-13: 9783540544111

  20. “On the Origin of π-Facial Diastereoselectivity in Nucleophilic Additions to Chiral Carbonyl Compounds. 1. Rotational Profiles of Propionaldehyde 1, Chloroacetaldehyde 2, and 2-Chloropropionaldehyde 3.” G. Frenking, K. F. Köhler, and M. T. Reetz, Tetrahedron, 47, 8991 (1991) online (DOI)

  21. “On the Origin of π-Facial Diastereoselectivity in Nucleophilic Additions to Chiral Carbonyl Compounds. 2. Calculated Transition State Structures for the Addition of Nucleophiles to Propionaldehyde 1, Chloroacetaldehyde 2, and 2-Chloropropionaldehyde 3.” G. Frenking, K. F. Köhler, and M. T. Reetz, Tetrahedron 47, 9005 (1991) online (DOI)

  22. “BeO: the strongest neutral Lewis acid.” W. Koch and G. Frenking, ‘Molecules in Natural Science and Medicine. An Encomium for Linus Pauling.’ p. 225–238, Z. B. Maksic and M. Eckert- Maksic (Eds), Ellis Horwood, New York, 1991 ISBN-10: 0135615984 / ISBN-13: 9780135615980

  23. “Cyclische C6S6-Isomere – Matrixspektroskopische und theoretische Untersuchungen.” G. Maier, J. Schrot, H. P. Reisenauer, G. Frenking und V. Jonas, Chem. Ber. 125, 265 (1992) online (DOI)

  24. “Structures and Energies of the Lowest Lying Singlet and Triplet States of C3H2 and C3F2. A Theoretical Study.” V. Jonas, M. Böhme, and G. Frenking, J. Phys. Chem. 96, 1640 (1992) online (DOI)

  25. “Surprisingly High Accuracy of ECP Methods for Predicting Fe–C Bond Dissociation Energies of FeCH3+, FeCH2+, and FeCH+.” A. Veldkamp and G. Frenking, J. Chem. Soc. Chem. Commun. 118 (1992) online (DOI)

  26. “The geometry of TiH62- and VH6-.” V. Jonas, G. Frenking, and J. Gauss, Chem. Phys. Lett. 194, 109 (1992) online (DOI)

  27. “Quantum Mechanical ab Initio Studies of the Structures and Stabilities of Halogen Azides XN3 (X = F, Cl, Br, I).” (Theoretical Studies of Inorganic Compounds. I) M. Otto, S. Lotz, and G. Frenking, Inorg. Chem. 31, 3647 (1992) online (DOI)

  28. “Large discrepancies between the theoretically predicted and experimentally observed vibrational frequencies of ONCl2+ and ONClF+.” M. Brumm, G. Frenking, J. Breidung, and W. Thiel, Chem. Phys. Lett. 197, 330 (1992) online (DOI)

  29. “Comment on ‘Evaluation of Y- versus linear-delocalization and the role of charge alternation in trimethylenemethane dianion and butadiene dianions’.” G. Frenking and A. Gobbi, Chem. Phys. Lett. 197, 335 (1992) online (DOI)

  30. “Theoretical Studies of Organometallic Compounds. I. All Electron and Pseudopotential Calculations of Ti(CH3)nCl4-n (n = 0–4).” V. Jonas, G. Frenking, M. T. Reetz, J. Comput. Chem. 13, 919 (1992) online (DOI)

  31. “Theoretical Studies of Organometallic Compounds. II. All Electron and Pseudopotential Calculations of M(CH3)nCl4-n (M = C, Si, Ge, Sn, Pb; n = 0–4).” V. Jonas, G. Frenking, M. T. Reetz, J. Comput. Chem. 13, 935 (1992) online (DOI)

  32. “Se2NCl3 und [Se2NCl2]+[GaCl4]-, Chloridnitride von dreiwertigem Selen.” R. Wollert, A. Höllwarth, G. Frenking, D. Fenske, H. Goesmann und K. Dehnicke, Angew. Chem. 104, 1216 (1992) online (DOI); Angew. Chem. Int. Ed. Eng. 31, 1251 (1992) online (DOI)

  33. “Tetrakis(triphenylphosphaniminato)tantalonium-hexachlorotantalat, [Ta(NPPh3)4]TaCl6. Synthese, IR-Spektrum, Kristallstruktur und Ab-initio-Rechnungen am [Ta(NPH3)4]+-Ion.” D. Nußhär, F. Weller, A. Neuhaus, G. Frenking und K. Dehnicke, Z. Anorg. Allg. Chem. 615, 86 (1992) online (DOI)

  34. “Phloretin keto-enol tautomerism and inhibition of glucose transport in human erythrocytes including effects of phloretin anion transport.” G. F. Fuhrmann, S. Dernedde and G. Frenking, Biochim. Biophys. Acta 1110, 105 (1992) online (DOI)

  35. “Prismene: A Theoretically Predicted Target for Experimental Studies.” V. Jonas and G. Frenking, J. Org. Chem. 57, 6085 (1992) online (DOI)

  36. “Theoretical Studies of Organometallic Compounds. III. Structures and Bond Energies of FeCHn and FeCHn+ (n = 1, 2, 3).” A. Veldkamp and G. Frenking, J. Comput. Chem. 13, 1184 (1992) online (DOI)

  37. “On the Structure and Existence of CrF6.” A. Neuhaus, G. Frenking, C. Huber, and J. Gauss, Inorg. Chem. 31, 5355 (1992) online (DOI)

  38. “The electronic ground state of the NeAr2+ dication. A complete active space SCF/multi-reference CI Study.” W. Koch, G. Frenking and A. Gobbi, Chem. Phys. Lett. 203, 205 (1993) online (DOI)

  39. “Y-Conjugated Compounds: The Equilibrium Geometries and Electronic Structures of Guanidine, Guanidinium Cation, Urea, and 1,1-Diaminoethylene.” A. Gobbi and G. Frenking, J. Am. Chem. Soc. 115, 2362 (1993) online (DOI)

  40. “The keto/enol tautomerism of selenoformamide and telluroformamide.” S. Dapprich and G. Frenking, Chem. Phys. Lett. 205, 337 (1993) online (DOI)

  41. “On the Origin of π-facial Diastereoselectivity in Nucleophilic Additions to Chiral Carbonyl Compounds. 3. Rotational Profiles of 2-Methoxypropanal and 2-N,N-Dimethylaminopropanal.” G. Frenking, K. F. Köhler, and M. T. Reetz, Tetrahedron 49, 3971 (1993) online (DOI)

  42. “On the Origin of π-facial Diastereoselectivity in Nucleophilic Additions to Chiral Carbonyl Compounds. 4. Calculated Transition State Structures for the Addition of Nucleophiles to 2-Methoxypropanal and 2-N,N-Dimethylaminopropanal.” G. Frenking, K. F. Köhler, and M. T. Reetz, Tetrahedron 49, 3983 (1993) online (DOI)

  43. “Quantum-Mechanical ab initio Investigation of the Transition-Metal Compounds OsO4, OsO3F2, OsO2F4, OsOF6 and OsF8.” (Theoretical Studies of Inorganic Compounds. II) A. Veldkamp and G. Frenking, Chem. Ber. 126, 1325 (1993) online (DOI)

  44. “A set of f-polarization functions for pseudo-potential basis sets of the transition metals Sc – Cu, Y – Ag, and La – Au.” A. W. Ehlers, M. Böhme, S. Dapprich, A. Gobbi, A. Höllwarth, V. Jonas, K. F. Köhler, R. Stegmann, A. Veldkamp and G. Frenking, Chem. Phys. Lett. 208, 111 (1993) online (DOI)

  45. “A set of d-polarization functions for pseudo-potential basis sets of the main group elements Al-Bi and f-type polarization functions for Zn, Cd, Hg.” A. Höllwarth, M. Böhme, S. Dapprich, A. W. Ehlers, A. Gobbi, V. Jonas, K. F. Köhler, R. Stegmann, A. Veldkamp and G. Frenking, Chem. Phys. Lett. 208, 237 (1993) online (DOI) Erratum: Chem. Phys. Lett. 224, 603 (1994) online (DOI)

  46. “Theoretical Studies of Organometallic Compounds. IV. Chelate Complexes of TiCl4 and CH3TiCl3.” V. Jonas, G. Frenking, and M. T. Reetz, Organometallics 12, 2111 (1993) online (DOI)

  47. “Use of canonical orbital energy derivatives for closed-shell self-consistent-field wave functions.” Y. Yamaguchi, R. B. Remington, J. F. Gaw, H. F. Schaefer III, and G. Frenking, J. Chem. Phys. 98, 8749 (1993) online (DOI)

  48. “The molecular structure of phosphabenzene. A theoretically predicted correction to the experimentally determined C–C bond lengths.” V. Jonas and G. Frenking, Chem. Phys. Lett. 210, 211 (1993) online (DOI)

  49. “The Singlet-Triplet Gap of the Halonitrenium Ions NHX+, NX2+ and the Halocarbenes CHX, CX2 (X = F, Cl, Br, I).” A. Gobbi and G. Frenking, J. Chem. Soc. Chem. Commun. 1162 (1993) online (DOI)

  50. “[tert-Butylcyanid-Lithium-bis(trimethylsilyl)amid]2, ein Modell des intermediären RCN • MR’ - Komplexes bei Reaktionen von Cyaniden RCN mit metallorganischen Verbindungen R’M.” G. Boche, I. Langlotz, M. Marsch, K. Harms und G. Frenking, Angew. Chem. 105, 1207 (1993) online (DOI); Angew. Chem. Int. Ed. Engl. 32, 1171 (1993) online (DOI)

  51. “The low lying electronic states of O3-.” W. Koch, G. Frenking, G. Steffen, D. Reinen, M. Jansen and W. Assenmacher, J. Chem. Phys. 99, 1271 (1993) online (DOI)

  52. “Synthese und Konformationsanalyse von Pyranophanonen und Pyrylophanium-Verbindungen mit intraanularen Substituenten.” J. Allwohn, M. Brumm, G. Frenking, M. Hornivius, W. Massa, F. W. Steubert und S. Wocadlo, J. Prakt. Chem. 335, 503 (1993) online (DOI)

  53. “Molecular Structure and Conformational Composition of 2- Chloropropanal. A Gas-Phase Electron-Diffraction and ab Initio Investigation.” K. Aarset, K. Hagen, G. Frenking and A. Wehrsig, J. Phys. Chem. 97, 10670 (1993) online (DOI)

  54. “Das Methylviologen-Radikalkation. Synthese, Kristallstruktur und ab-initio-Rechnungen von N,N’-dimethyl-4,4’-bipyridinium-chlorid-dihydrat.” H. Wolkers, R. Stegmann, G. Frenking, K. Dehnicke, D. Fenske and G. Baum, Z. Naturforsch. 48b, 1341 (1993) (Directory)

  55. “Theoretical Studies of Organometallic Compounds. V. Alkyne and Vinylidene Complexes of Molybdenum and Tungsten in High-Oxydation States.” R. Stegmann, A. Neuhaus and G. Frenking, J. Am. Chem. Soc. 115, 11930 (1993) online (DOI)

  56. “Theoretical Studies of Organometallic Compounds. VI. Structures and Bond Energies of M(CO)n+, MCN and M(CN)2- (M = Ag, Au; n = 1–3).” A. Veldkamp and G. Frenking, Organometallics, 12, 4613 (1993) online (DOI)

  57. “Theoretical Studies of the M-CO Bond Lengths and First Dissociation Energies of the Transition Metal Hexacarbonyls Cr(CO)6, Mo(CO)6 and W(CO)6.” A. W. Ehlers and G. Frenking, J. Chem. Soc. Chem. Commun. 1709 (1993) online (DOI)

  58. “The Lowest Lying Singlet and Triplet States of the Halonitrenium Ions NX2+ and NHX+ and a Comparison with the Carbon Analogues CX2 and CHX (X = F, Cl, Br, I). A Theoretical Study.” (Theoretical Studies of Inorganic Compounds III) A. Gobbi and G. Frenking, Bull. Chem. Soc. Japan 66, 3153 (1993) online

  59. “Structures and Bond Energies of the Transition Metal Hexacarbonyls M(CO)6 (M = Cr, Mo, W). A Theoretical Study.” (Theoretical Studies of Organometallic Compounds VII.) A. W. Ehlers and G. Frenking, J. Am. Chem. Soc. 116, 1514 (1994) online (DOI)

  60. “Canonical orbital energy derivative studies of the C2H2 and H2CO ground state potential energy hypersurfaces.” Y. Yamaguchi, R. B. Remington, J. F. Gaw, H. F. Schaefer III and G. Frenking, Chem. Phys. 180, 55 (1994) online (DOI)

  61. “Mean-lifetime calculations of the metastable doubly charged NeAr2+ rare-gas dimer.” Z. Chen, I. Ben-Itzhak, C. D. Lin, W. Koch, G. Frenking, I. Gertner and B. Rosner, Phys. Rev. A 49, 3472 (1994) online (DOI)

  62. “Mechanism of the Enantioselective Dihydroxylation of Olefins by OsO4 in the Presence of Chiral Bases.” (Theoretical Studies of Organometallic Compounds VIII) A. Veldkamp and G. Frenking, J. Am. Chem. Soc. 116, 4937 (1994) online (DOI)

  63. “Studies on the Boron-Nitrogen Bond Length of the Classical Donor-Acceptor Complex H3N-BF3.” V. Jonas and G. Frenking, J. Chem. Soc. Chem. Commun. 1489 (1994) online (DOI)

  64. “The Cu–C bond dissociation energy of CuCH3. A dramatic failure of the QCISD(T) Method.” M. Böhme and G. Frenking, Chem. Phys. Lett. 224, 195 (1994) online (DOI)

  65. “The Nature of the Chemical Bond in (CH3)3N-BCl3 and (CH3)3N-AlCl3.” V. Jonas and G. Frenking, Naturwis. 81, 311 (1994) online (DOI)

  66. “First and second energy derivative analyses for open-shell self-consistent-field (SCF) wavefunctions.” Y. Yamaguchi, H. F. Schaefer III, and G. Frenking, Mol. Phys. 82, 713 (1994) online (DOI)

  67. “Structures and bond energies of the noble gas complexes NgBeO (Ng = Ar, Kr, Xe).” A. Veldkamp and G. Frenking, Chem. Phys. Lett. 226, 11 (1994) online (DOI)

  68. “Conformational Analysis of 2-Chloro-2-fluoroacetaldehyde and Calculated Transition State Structures of Nucleophilic Addition Reactions. (On the Origin of π-facial Diastereoselectivity in Nucleophilic Additions to Chiral Carbonyl Compounds. 5).” G. Frenking, K. F. Köhler, and M. T. Reetz, Tetrahedron 50, 11197 (1994) online (DOI)

  69. “Comparative Theoretical Study of Lewis Acid-Base Complexes of BH3, BF3, BCl3, AlCl3, and SO2.” V. Jonas, G. Frenking, and M. T. Reetz, J. Am. Chem. Soc. 116, 8741 (1994) online (DOI)

  70. “Resonance Stabilization in Allyl Cation, Radical and Anion.” A. Gobbi and G. Frenking, J. Am. Chem. Soc. 116, 9275 (1994) online (DOI)

  71. “Resonance Stabilization in the Allyl Systems CH2CHXH2+/- ( X = C, Si, Ge, Sn, Pb).” A. Gobbi and G. Frenking, J. Am. Chem. Soc. 116, 9287 (1994) online (DOI)

  72. “Nichtklassisch stabilisierte planare Allene: niedrige Rotationsbarrieren für Doppelbindungen von Allenen.” D. Steiner, H.-J. Winkler, S. Wočadlo, S. Fau, W. Massa, G. Frenking und A. Berndt, Angew. Chem. 106, 2172 (1994) online (DOI); Angew. Chem. Int. Ed. Engl. 33, 2064 (1994) online (DOI)

  73. “Stereoselective Synthesis of β-Amino Hydroxylamines.” M. T. Reetz, D. Röhrig, K. Harms and G. Frenking, Tetrahedron Lett. 35, 8765 (1994) online (DOI)

  74. “Oxo and Nitrido Complexes of Molybdenum, Tungsten, Rhenium and Osmium. A Theoretical Study.” (Theoretical Studies of Inorganic Compounds IV) A. Neuhaus, A. Veldkamp and G. Frenking, Inorg. Chem. 33, 5278 (1994) online (DOI)

  75. “Theoretical Studies of Organometallic Compounds. IX. Structures and Bond Energies of the Methylcuprates CH3Cu, (CH3)2Cu-, (CH3)2CuLi, (CH3)2CuLi•H2O, [(CH3)2CuLi]2 and [(CH3)2CuLi]•2H2O.” M. Böhme, G. Frenking, and M. T. Reetz, Organometallics 13, 4237 (1994) online (DOI)

  76. “Application of the Energy Derivative Analysis Method to the Cis Monobridged Equilibrium Structures Al2H2, Si2H2, Ga2H2, and Ge2H2, and the Comparable Stationary Points of B2H2 and C2H2.” Y. Yamaguchi, B. J. DeLeeuw, C. A. Richards Jr., H. F. Schaefer III, and G. Frenking, J. Am. Chem. Soc. 116, 11922 (1994) online (DOI)

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