Scientific Publications 1975 — 1984

1. “An MO-Theoretical Treatment of the Cationic Ring-Opening Polymerisation. I. Ethylene Oxide.” G. Frenking, H. Kato and 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, and K. Fukui, Bull. Chem. Soc. Japan 48, 2769 (1976) online (DOI)
   
   
3. “MO-theoretische Untersuchung der Nucleophilen Substitution einiger Silacycloalkane.” G. Frenking, H. Kato und 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 and 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 und F. Marschner, Phosphorus and Sulfur 4, 309 (1978) online (DOI)
   
   
6. “MINDO/3-Berechnungen von phosphororganischen Verbindungen. III. Konformationsberechnungen und Ionisationspotentiale von P₂X₄-Molekülen.” G. Frenking, H. Goetz und 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 und 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 und H. Goetz, Phosphorus and Sulfur 8, 343 (1980) online (DOI)
   
   
9. “Dissoziative Ringöffnung halogensubstituierter Methylcyclopropan-Radikalkationen in der Gasphase.” R. D. Bowen, J. Chandrasekhar, G. Frenking, P. v.R. Schleyer, H. Schwarz, C. Wesdemiotis und 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 und H. Schwarz, Z. Naturforsch. 35b, 1031 (1980) (Directory)
    
    
11. “Frontorbitale und 1.2-Hydridwanderungen in Carbeniumionen.” G. Frenking und 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 und R. Wolfschütz, 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 und 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 and 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 und 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 und 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 and B. Steiner, Org. Mass. Spectrom. 17, 455 (1982).
    
    
18. “Mechanismus der protonkatalysierten Gasphasendehydratisierung von Furfurylalkohol.” H. Thies, R. Wolfschütz, G. Frenking, J. Schmidt und 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 und 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 und 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 und 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 und 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 and 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 and 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 and 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 and 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, and 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 and 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 and 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 and H. Schwarz, Chem. Phys. Lett. 105, 490 (1984) online (DOI)
    
    
33. “Neutral and Cationic HOF Structures.” G. Frenking and 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 and 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 and 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 and N. Heinrich, Theoret. Chim. Acta 65, 65 (1984) online (DOI)
    
    
38. “Structures and Stabilities of Ion/Dipole Complexes.” G. Frenking and 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 and 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 and 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 and 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, and 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 and 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, and 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)