Hauptinhalt

  Wissenschaftliche Veröffentlichungen 1975 — 1984

1. “An MO-Theoretical Treatment of the Cationic Ring-Opening Polymerisation. I. Ethylene Oxide.”
   G. Frenking, H. Kato, K. Fukui
   Bull. Chem. Soc. Japan 48, 6 (1975) online (DOI)


2. “Semi-empirical Localized MO Calculations of Saturated Carbocyclic and Heterocyclic Compounds.”
   G. Frenking, H. Kato, K. Hirao, K. Fukui
   Bull. Chem. Soc. Japan 48, 2769 (1976) online (DOI)


3. “MO-theoretische Untersuchung der Nucleophilen Substitution einiger Silacycloalkane.”
   G. Frenking, H. Kato, K. Fukui
   Bull. Chem. Soc. Japan 49, 2095 (1976) online (DOI)


4. “Calculation of Phosphororganic Compounds by MINDO/3. I. Parametrization of the P–C Bond.”
   G. Frenking, H. Goetz, F. Marschner
   J. Am. Chem. Soc. 100, 5295 (1978) online (DOI)


5. “MINDO/3-Berechnungen von phosphororganischen Verbindungen. II. Ionisationspotentiale und Strukturdaten einfacher Phosphine.”
   H. Goetz, G. Frenking, F. Marschner
   Phosphorus and Sulfur 4, 309 (1978) online (DOI)


6. “MINDO/3-Berechnungen von phosphororganischen Verbindungen. III. Konformationsberechnungen und Ionisationspotentiale von P₂X₄-Molekźlen.”
   G. Frenking, H. Goetz, F. Marschner
   Phosporus und Sulfur 7, 295 (1979) online (DOI)


7. “MINDO/3-Berechnungen von phosphororganischen Verbindungen. IV. Parametrisierung und Berechnung von Verbindungen mit P–O, P–F, und P–Cl Bindungen.”
   G. Frenking, F. Marschner, H. Goetz
   Phosphorus und Sulfur 8, 337 (1980) online (DOI)


8. “MINDO/3-Berechnungen von phosphororganischen Verbindungen. V. Vergleich von MINDO/3 und MNDO.”
   G. Frenking, F. Marschner, H. Goetz
   Phosphorus and Sulfur 8, 343 (1980) online (DOI)


9. “Dissoziative Ringšffnung halogensubstituierter Methylcyclopropan-Radikalkationen in der Gasphase.”
   R. D. Bowen, J. Chandrasekhar, G. Frenking, P. v.R. Schleyer, H. Schwarz, C. Wesdemiotis, D. H. Williams
   Chem. Ber. 113, 1084 (1980) online (DOI)


10. “MNDO-Rechnungen zur unimolekularen CO-Abspaltung aus Isomeren C₃H₅CO⁺-Ionen.”
    G. Frenking, J. Schmidt, H. Schwarz
    Z. Naturforsch. 35b, 1031 (1980) (Directory)


11. “Frontorbitale und 1.2-Hydridwanderungen in Carbeniumionen.”
    G. Frenking, H. Schwarz
    Z. Naturforsch. 36b, 797 (1981) (Directory)


12. “Zur Kohlenstoff-Äquilibrierung in cyclischen C₆H₁₁⁺- Kationen in der Gasphase und zum Mechanismus der unimolekularen Ethylen-Abspaltung.”
    W. Franke, G. Frenking, H. Schwarz, R. Wolfschźtz
    Chem. Ber. 114, 3878 (1981) online (DOI)


13. “Experimentelle und theoretische Untersuchungen zur dissoziativen Ionisierung von α-nitro- und α-halogensubstituierten Acetamiden. Pseudo-einstufige Zerfallsprozesse von Radikalkationen in der Gasphase.”
    B. Ciommer, G. Frenking, H. Schwarz
    Chem. Ber. 114, 1503 (1981) online (DOI)


14. “The Calculated Structures of the C₄H₈NO⁺ Cations Resulting from the Unimolecular Gas-Phase Dissociation (CH₃)₂NCOCH₂X^•+ → C₄H₈NO⁺ + X^• (X = Cl, NO₂).”
    G. Frenking, H. Schwarz
    J. Comput. Chem. 3, 251 (1982) online (DOI)


15. “Reaktivität von 1-Cyclopropen-1-carbonsäurelactonen in Abhängigkeit von der Größe des Lactonringes.”
    G. Frenking, L. Hülskämper, P. Weyerstahl
    Chem. Ber., 2826 (1982) online (DOI)


16. “HCN/HNC versus HCN^+•/HNC^+• – zur Ursache der Stabilitätsumkehr beim Übergang von den Neutralmolekülen zu den Radikalkationen.”
    G. Frenking, H. Schwarz
    Naturwiss. 69, 446 (1982) online (DOI)


17. “The Mechanisms of Thermal and Electron Impact Induced CO Loss from Tropone.”
    G. Holzmann, G. Frenking, B. Steiner
    Org. Mass. Spectrom. 17, 455 (1982).


18. “Mechanismus der protonkatalysierten Gasphasendehydratisierung von Furfurylalkohol.”
    H. Thies, R. Wolfschütz, G. Frenking, J. Schmidt, H. Schwarz
    Tetrahedron 38, 1647 (1982) online (DOI)


19. “Quantenmechanische Berechnungen zu pseudo-einstufigen (C–C)-Spaltungen bei Radikalkationen von Carbonsäuren.”
    G. Frenking, J. Schmidt, H. Schwarz
    Z. Naturforsch. 37, 355 (1982) (Directory)


20. “MNDO-Rechnungen zum Mechanismus der H₂O-Abspaltung aus protoniertem Cyclohexanon in der Gasphase.”
    N. Heinrich, R. Wolfschütz, G. Frenking, H. Schwarz
    Int. J. Mass Spectrom. Ion Phys. 44, 81 (1982) online (DOI)


21. “Neutrale und ionische Keto/Enoltautomere: Zum Ursprung der Stabilitätsumkehr und zu ungewöhnlichen Substituenten Effekten.”
    G. Frenking, N. Heinrich, J. Schmidt, H. Schwarz
    Z. Naturforsch. 37b, 1597 (1982) (Directory)


22. “ab initio-Rechnungen zur relativen Stabilität der Neutralmoleküle, Radikalkationen und -anionen von Allen und Propin.”
    G. Frenking, H. Schwarz
    Z. Naturforsch. 37b, 1602 (1982) (Directory)


23. “The Neutral and Ionic Vinylidene-Acetylene Rearrangement.”
    G. Frenking
    Chem. Phys. Lett. 100, 484 (1983) online (DOI)


24. “Ab initio Molecular Orbital Calculations on the Interconversion of Allene and Propyne Cation Radicals and the Mechanism for Hydrogen Loss from C₃H₄^+•.”
    G. Frenking, H. Schwarz
    Int. J. Mass Spectrom. Ion Phys. 52, 131 (1983) online (DOI)


25. “Mechanism of CO₂ Elimination from Ionized Methyl Haloacetates in the Gas Phase. Formation of CH₃XCH₂⁺• and CH₃XCHX⁺• (X = Cl, Br) Halonium Radical Ions.”
    Y. Apeloig, B. Ciommer, G. Frenking, M. Karni, A. Mandelbaum, H. Schwarz, A. Weisz, J. Am. Chem. Soc. 105, 2186 (1983) online (DOI)


26. “(CH₃COH)^•+, the Central Intermediate in the Isomerization-Dissociation Reactions of Ionized Vinyl Alcohol.”
    Y. Apeloig, M. Karni, B. Ciommer, G. Depke, G. Frenking, S. Meyn, J. Schmidt, H. Schwarz
    J. Chem. Soc. Chem. Commun., 1497 (1983) online (DOI)


27. “SCF-Calculations as Tool to Interpret Reaction Paths – The Cases of CO₂ Loss from Ionized ClCH₂–COOCH₃ and C₂H₄ Loss from Ionized (CH₃)₂N–COCH₂X.”
    G. Frenking, H. Schwarz
    Croat. Chem. Acta 56, 185 (1983)


28. “The Use of Transformation Matrices to Follow the Change in Electronic Structure of Some Simple Organic Molecules upon Ionization.”
    G. Frenking
    J. Molec. Struct. THEOCHEM 104, 233 (1983) online (DOI)


29. “Experimental and Theoretical Studies on the Charge Stripping from CH₃X⁺ and CH₂XH⁺• Ions (X = F, Cl, Br, I, OH, SH, or NH₂).”
    F. Maquin, D. Stahl, A. Sawaryn, P. v.R. Schleyer, W. Koch, G. Frenking, H. Schwarz
    J. Chem. Soc. Chem. Commun. 504 (1984) online (DOI)


30. “Attempted Generation of the CH₂FCH₃^+• Ion via Electron Impact- Induced CO₂ Loss from Methyl Fluoroacetate.”
    B. Ciommer, G. Frenking, H. Schwarz
    Int. J. Mass. Spectrom. Ion Proc. 57, 135 (1984) online (DOI)


31. “Theoretical and Experimental Investigation of the Electron Affinities of Allene and Propyne.”
    B. Ciommer, K.M. Nguyen, H. Schwarz, G. Frenking, G. Kwiatkowski, E. Illenberger
    Chem. Phys. Lett. 104, 216 (1984) online (DOI)


32. “On the Origin of the Different Activation Energies for Hydrogen Additions at the C and O Centres of R–CO⁺ Ions (R = H, CH₃): A Theoretical Interpretation.”
    G. Frenking, N. Heinrich, W. Koch, H. Schwarz
    Chem. Phys. Lett. 105, 490 (1984) online (DOI)


33. “Neutral and Cationic HOF Structures.”
    G. Frenking, W. Koch
    Chem. Phys. Lett. 105, 659 (1984) online (DOI)


34. “Novel Stable Ion/Dipole Complexes of HF and HCl with Halocarbenes.”
    Y. Apeloig, M. Karni, B. Ciommer, G. Frenking, H. Schwarz
    Int. J. Mass. Spectrom. Ion Proc. 55, 319 (1984) online (DOI)


35. “MO-Theoretische Untersuchungen zur Wanderungsfähigkeit von Gruppen bei 1,2-Verschiebungen in Carbeniumionen.”
    G. Frenking
    Tetrahedron 40, 377 (1984) online (DOI)


36. “MNDO Investigation of the 1,2-Rearrangement of Singlet Carbenes and Nitrenes.”
    G. Frenking, J. Schmidt
    Tetrahedron 40, 2123 (1984) online (DOI)


37. “Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate.”
    G. Frenking, N. Heinrich
    Theoret. Chim. Acta 65, 65 (1984) online (DOI)


38. “Structures and Stabilities of Ion/Dipole Complexes.”
    G. Frenking, W. Koch
    J. Molec. Struct. THEOCHEM 110, 49 (1984) online (DOI)


39. “Mechanism of Keto⇄Enol Tautomerism of Ionized Vinyl Alcohol versus Acetaldehyde and their Dissociation to C₂H₃O⁺ and H^•. An ab initio molecular orbital study.”
    Y. Apeloig, M. Karni, B. Ciommer, G. Depke, G. Frenking, S. Meyn, J. Schmidt, H. Schwarz
    Int. J. Mass Spectrom. Ion Proc. 59, 21 (1984) online (DOI)


40. “On the Barrier and Nature of [1.2]-Hydrogen Migrations in HCN/HNC and their Cation Radicals.”
    W. Koch, G. Frenking, H. Schwarz
    Naturwiss. 71, 473 (1984) online (DOI)


41. “The Unimolecular Decay of Difluoroethene Cations. An Experimental and Quantum-Chemical Study.”
    G. Frenking, W. Koch, M. Schaale, H. Baumgärtel
    Int. J. Mass. Spectrom. Ion Proc. 61, 305 (1984) online (DOI)


42. “Thermal and Electron Impact-induced Decarbonylation of Tropones: a Comparison of Neutral and Radical-cationic Pericyclic Reaction Mechanisms.”
    G. Holzmann, G. Frenking, B. Steiner
    J. Chem. Soc. Perkin Trans. II, 1943 (1984) online (DOI)


43. “The Nature of the Boron-Carbon Double Bond in 2,4-Diboramethylenecyclopropane.”
    G. Frenking, H. F. Schaefer III
    Chem. Phys. Lett. 109, 521 (1984) online (DOI)


44. “Theoretical and Experimental Studies of the Tetrafluoroethylene Dication.”
    W. Koch, G. Frenking, F. Maquin, D. Stahl, H. Schwarz
    J. Chem. Soc. Chem. Commun., 1187 (1984) online (DOI)


45. “CC Triple-Bond Stabilization in Three-Membered Ring Compounds: Boriryne, Dilithiumcyclopropyne and Berylliryne.”
    G. Frenking
    Chem. Phys. Lett. 111, 529 (1984) online (DOI)