Philipps-Universität Marburg - AG Frenking : Publications 1990

Scientific Publications 1990 - 1994

“Theoretical Investigations of Small Multiply Charged Cations. III. NeN²⁺.” W. Koch, B. Liu, and G. Frenking, J. Chem. Phys., 92, 2464 (1990).
“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).
(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.
(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.
“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).
“Evidence That the Cl₂F⁺ Cation has an Asymmetric Bent Cl-Cl-F+ Structure.” G. Frenking and W. Koch, Inorg. Chem. 29, 4513 (1990).
“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).
“Die Struktur von cyclischem C₆S₆ und C₆O₆”. G. Frenking, Angew. Chem. 102, 1516 (1990); Angew. Chem. Int. Ed. Eng. 29, 1411 (1990).
“The Low-Lying Electronic States of Protonated C2, CCH+.” W. Koch and G. Frenking, J. Chem. Phys. 93, 8021 (1990).
“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).
“Röntgenstrukturuntersuchung von α-(Trimethylsilyl)-benzyllithium, Tetramethylendiamin [C₆H₅CH(SiMe₃)Li•TMEDA] und α-(Phenylthio)-benzyllithium, 3Tetrahydrofuran [C₆H₅CH(SPh)Li-•(THF)3] - zwei zentral-chirale Benzyllithium-Verbindungen.” W. Zarges, M. Marsch, K. Harms, W. Koch, G. Frenking, and G. Boche, Chem. Ber. 124, 543 (1991).
“The Conformational Behaviour of 10-substituted Spiro[4.5]decanes.” J.J. Wolff, G. Frenking, and K. Harms, Chem. Ber. 124, 551 (1991).
“Substituted Ethylene Dications - Planar or Perpendicular?” G. Frenking, J. Am. Chem. Soc. 113, 2476 (1991).
“[(C₂H₅O)₂P(O)CHPhLi•N(CH₂CH₂)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, and G. Boche, Chem. Ber. 124, 861 (1991).
“Se₄N₂, ein neues Selennitrid.” K. Dehnicke, F. Schmock, K.F. Köhler, and G. Frenking, Angew. Chem. 103, 564 (1991). Angew. Chem., Int. Ed. Engl. 30, 577 (1991).
“The Structure of the Trimethylenemethane Dianion and the Question of Y-Aromaticity.” A. Gobbi, P.J. MacDougall, and G. Frenking, Angew. Chem. 103, 1023 (1991). Angew. Chem., Int. Ed. Engl. 30, 1001 (1991).
“Theoretical Challenge to the X-Ray Structure Determination of Dichloronitronium Ion ("Inorganic Phosgene") Cl₂NO⁺.” M. Brumm, W. Koch, and G. Frenking, Chem. Phys. Lett. 182, 310 (1991).
“On the Origin of π-Facial Diastereoselectivity in Cyclohexane-Based Systems.” G. Frenking, K. Köhler, and M.T. Reetz, Angew. Chem. 103, 1167 (1991); Angew. Chem., Int. Ed. Engl. 30, 1146 (1991).
(Review) “Quantum Mechanical Calculations of Small Molecules.” G. Frenking, ‘Supercomputer and Chemistry 2’, p. 107 - 132, U. Harms (Ed.), Springer-Verlag Heidelberg, 1991.
“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. K&oumlhler, and M.T. Reetz, Tetrahedron, 47, 8991 (1991).
“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. Köhler, and M.T. Reetz, Tetrahedron, 47, 9005 (1991).
“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.
“Cyclische C₆S₆-Isomere - Matrixspektroskopische und theoretische Untersuchungen.” G. Maier, J. Schrot, H.P. Reisenauer, G. Frenking, and V. Jonas, Chem. Ber. 125, 265 (1992).
“The 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).
“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).
“The Geometry of TiH6^2- and VH6^-”. V. Jonas, G. Frenking, and J. Gauss, Chem. Phys. Lett. 194, 109 (1992).
“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).
“Large Discrepancies Between the Theoretically Predicted and Experimentally Observed Vibrational Frequencies of ONCl₂⁺ and ONClF⁺”, M. Brumm, F. Frenking, J. Breidung, and W. Thiel, Chem. Phys. Lett. 197, 330 (1992).
“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).
“Theoretical Studies of Organometallic Compounds. I. The Structures and Energies of TiCl_n(CH₃)_4-n (n = 0 - 4)”, V. Jonas, G. Frenking, M.T. Reetz, J. Comput. Chem. 13, 919 (1992).
“Theoretical Studies of Organometallic Compounds. II. The Structures and Energies of MCl_n(CH₃)_4-n (M = Si, Ge, Sn, Pb; n = 0 - 4)”, V. Jonas, G. Frenking, M.T. Reetz, J. Comput. Chem. 13, 935 (1992).
“Se₂NCl₃, ein Nitridchlorid des dreiwertigen Selens”. R. Wollert, A. Höllwarth, G. Frenking, D. Fenske, and K. Dehnicke, Angew. Chem. 104, 1216 (1992); Angew. Chem. Int. Ed. Eng. 31, 1251 (1992).
“Tetrakis(triphenylphosphaniminato)tantalonium-hexachlorotantalat, [Ta(NPPh₃)₄]TaCl₆. Synthese, IR-Spektrum, Kristallstruktur und Ab-initio-rechnungen am [Ta(NPPh₃)₄]⁺-Ion.” D. Nußhär, F. Weller, A. Neuhaus, G. Frenking, and K. Dehnicke, Z. Anorg. Allg. Chem. 615, 86 (1992).
“Phloretin Keto-Enol Tautomerism and Inhibition of Glucose Transport in Human Erythrocytes”. G.F. Fuhrmann, S. Dernedde, and G. Frenking, Biochim. Biophys. Acta 1110, 105 (1992).
“Prismene - A Theoretically Predicted Target for Experimental Studies”. V. Jonas and G. Frenking, J. Org. Chem. 57, 6085 (1992).
“Theoretical Studies of Organometallic Compounds. III. The Structures and Bond Energies of FeCH_n and FeCH_n⁺ (n = 1, 2, 3).” A. Veldkamp and G. Frenking, J. Comput. Chem. 13, 1184 (1992).
“On the Structure and Existence of CrF₆”. A. Neuhaus, C. Huber, G. Frenking, and J. Gauss, Inorg. Chem. 31, 5355 (1992).
“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).
“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).
“The Keto/Enol Tautomerism of Selenoformamide and Telluroformamide”, S. Dapprich and G. Frenking, Chem. Phys. Lett. 205, 337 (1993).
“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).
“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).
“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).
“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).
“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). Erratum: Chem. Phys. Lett. 224, 603 (1994).
“Theoretical Studies of Organometallic Compounds. IV. Chelate Complexes of TiCl₄ and CH₃TiCl₃”, V. Jonas, G. Frenking, and M.T. Reetz, Organometallics 12, 2111 (1993).
“Use of Canonical Orbital Energy Derivatives for Closed-Shell Self-Consistent-Field (SCF) Wavefunctions”, Y. Yamaguchi, R.B. Remington, J.F. Gaw, H.F. Schaefer III, and G. Frenking, J. Chem. Phys. 98, 8749 (1993).
“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).
“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).
“Kristallstruktur von [tButylcyanid.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, H. Marsch, K. Harms und G. Frenking, Angew. Chem. 105, 1207 (1993); Angew. Chem., Int. Ed. Engl. 32, 1171 (1993).
“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).
“Synthese und Konformationsanalyse von Pyranophanonen und Pyrylophanium-Verbindungen mit intramolekularen Substituenten”, J. Allwohn, M. Brumm, G. Frenking, M. Hornivius, W. Massa, F.W. Steuber and S. Wocadlo, J. Prakt. Chem. 335, 503 (1993).
“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).
“Das Methylviologen-Radikalkation. Synthese, Kristallstruktur und Ab-initio-Rechnungen von N,N'-dimethyl-4,4'-bipyridiniumchlorid-dihydrat.” H. Wolkers, R. Stegmann, G. Frenking, K. Dehnicke, D. Fenske and G. Baum, Z. Naturforsch. 48b, 1341 (1993).
“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).
“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).
“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).
“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).
“The 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).
“Canonical Orbital Energy Derivative Studies on 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).
“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).
“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).
“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).
“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).
“The Nature of the Chemical Bond in (CH₃)₃N-BCl₃ and (CH₃)₃N-AlCl₃”. V. Jonas and G. Frenking, Naturwis. 81, 311 (1994).
“Orbital Energy Derivative Studies for Open-Shell Self-Consistent-Field (SCF) Wavefunctions” Y. Yamaguchi, H.F. Schaefer III, and G. Frenking, Mol. Phys. 82, 713 (1994).
“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).
“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).
“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).
“Resonance Stabilization in Allyl Cation, Radical and Anion CH₂CHCH₂^+/•/-”. A. Gobbi and G. Frenking, J. Am. Chem. Soc. 116, 9275 (1994).
“Resonance Stabilization in the Allyl Systems CH₂-CH- XH₂^+/- ( X = C, Si, Ge, Sn, Pb)”. A. Gobbi and G. Frenking, J. Am. Chem. Soc. 116, 9287 (1994).
“Nichtklassisch stabilisierte planare Allene: niedrige Rotationsbarrieren für Doppelbindungen von Allenen”. D. Steiner, H.-J. Winkler, S. Wocadlo, S. Fau, W. Massa, G. Frenking and A. Berndt, Angew. Chem. 106, 2172 (1994); Angew. Chem., Int. Ed. Engl. 33, 2064 (1994).
“Stereoselective Synthesis of β-Amino Hydroxylamines”. M.T. Reetz, D. Röhrig, K. Harms and G. Frenking, Tetrahedron Lett. 35, 8765 (1994).
“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).
“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).
“Application of the Energy Derivative Analysis Method to the Cis Monobridged Compounds Al₂H₂, Si₂H₂, Ga₂H₂, and Ge₂H₂, and the Comparable Stationary Points of B₂H₂ and C₂H₂”. Y. Yamaguchi, B.J. DeLeeuw, C.A. Richards, H.F. Schaefer III and G. Frenking, J. Am. Chem. Soc. 116, 11922 (1994).