Find Research outputs

Search results

• 1978

  Calculation of Phosphororganic Compounds by MINDO/3. 1. Parametrization of the P-C Bond

  Frenking, G., Goetz, H. & Marschner, F., 1978, In: Journal of the American Chemical Society. 100, 17, p. 5295-5296 2 p.

  Research output: Contribution to journal › Article › peer-review
  24 Scopus citations
• 1980

  Dissoziative Ringöffnung halogensubstituierter Methylcyclopropan‐Radikalkationen in der Gasphase

  Bowen, R. D., Chandrasekhar, J., Frenking, G., Schleyer, P. V. R., Schwarz, H., Wesdemiotis, C. & Williams, D. H., 1980, In: Chemische Berichte. 113, 3, p. 1084-1094 11 p.

  Research output: Contribution to journal › Article › peer-review
  27 Scopus citations

• MNDO-Rechnungen zur unimolekularen CO-Abspaltung aus Isomeren C₃H₅CO⁺-Ionen

  Translated title of the contribution: MNDO Calculations on the Unimolecular CO Loss from Isomerie C₃H₅CO⁺ IonsFrenking, G., Schmidt, J. & Schwarz, H., 1 Aug 1980, In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 35, 8, p. 1031-1034 4 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  8 Scopus citations
• 1981

  Frontorbitale und 1.2-Hydridwanderungen in Carbeniumionen

  Translated title of the contribution: Frontier Orbitals and 1,2-Hydrogen Shifts in Carbenium IonsFrenking, G. & Schwarz, H., 1 Jul 1981, In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 36, 7, p. 797-801 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  16 Scopus citations

• Massenspektrometrische Untersuchung von Stickstoffverbindungen, XXXI^1,2) Experimentelle und theoretische Untersuchungen zur dissoziativen Ionisierung von α‐nitro‐ und α‐halogen substituierten Acetamiden. Pseudo‐einstufige Zerfallsprozesse von Radikalkationen in der Gasphase

  Ciommer, B., Frenking, G. & Schwarz, H., Apr 1981, In: Chemische Berichte. 114, 4, p. 1503-1519 17 p.

  Research output: Contribution to journal › Article › peer-review
  20 Scopus citations

• Zur Kohlenstoff‐Äquilibrierung in cyclischen C₆H 11+‐Kationen in der Gasphase und zum Mechanismus der unimolekularen Ethylen‐Abspaltung

  Franke, W., Frenking, G., Schwarz, H. & Wolfschütz, R., 1981, In: Chemische Berichte. 114, 12, p. 3878-3895 18 p.

  Research output: Contribution to journal › Article › peer-review
  18 Scopus citations
• 1982

  ab intiio -Rechnungen zur relativen Stabilität der Neutralmoleküle, Radikalkationen und -Unionen von Allen und Propin

  Translated title of the contribution: ab initio Calculations on the Relative Stabilities of the Neutrals. Radical Cations and Anions of Allene and PropyneFrenking, G. & Schwarz, H., 1 Dec 1982, In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 37, 12, p. 1602-1605 4 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  9 Scopus citations

• HCN/HNC versus HCN^+•/HNC^+• - zur Ursache der Stabilitätsumkehr beim Übergang von den Neutralmolekülen zu den Radikalkationen

  Frenking, G. & Schwarz, H., Sep 1982, In: Science of Nature. 69, 9, p. 446-447 2 p.

  Research output: Contribution to journal › Article › peer-review
  14 Scopus citations

• Letters to the editor

  Fraefel, A., Seibl, J., Davies, N. W., Bignall, J. C., Lincolne, R. W., Gonzalez, J. E., Grützmacher, H. ‐., Lifshitz, C., Goldenberg, M., Malinovich, Y., Peres, M., Holzmann, G., Frenking, G., Steiner, B., Caldwell, G., Bartmess, J. E., Eckart, K., Schwarz, H., Kobayashi, S. & Taniguchi, H. & 3 others, Schwarz, H., Eckart, K. & Taylor, L. C. E., Sep 1982, In: Journal of Mass Spectrometry. 17, 9, p. 448-460 13 p.

  Research output: Contribution to journal › Letter › peer-review
  8 Scopus citations

• Mechanismus der protonkatalysierten gasphasendehydratisierung von furfurylalkohol

  Thies, H., Wolfschütz, R., Frenking, G., Schmidt, J. & Schwarz, H., 1982, In: Tetrahedron. 38, 11, p. 1647-1656 10 p.

  Research output: Contribution to journal › Article › peer-review
  12 Scopus citations

• MNDO-rechnungen zum mechanismus der H₂O-abspaltung aus protoniertem cyclohexanon in der gasphase

  Heinrich, N., Wolfschutz, R., Frenking, G. & Schwarz, H., Sep 1982, In: International Journal of Mass Spectrometry and Ion Physics. 44, 1-2, p. 81-90 10 p.

  Research output: Contribution to journal › Article › peer-review
  10 Scopus citations

• Neutrale und ionische Keto/Enoltautomere: Zum Ursprung der Stabilitätsumkehr und zu ungewöhnlichen Substituenten-Effekten

  Translated title of the contribution: Neutral and Ionic Keto/Enol Tautomers: On the Origin of Stability Reversal and Unusual Substituent EffectsFrenking, G., Heinrich, N., Schmidt, J. & Schwarz, H., 1 Dec 1982, In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 37, 12, p. 1597-1601 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  29 Scopus citations

• Quantenmechanische Berechnungen zu pseudo-einstufigen (C-C) - Spaltungen bei Radikalkationen von Carbonsäuren

  Translated title of the contribution: Quantum Mechanical Calculations on Pseudo-One-Step Cleavages of Carbonic Acid Cation RadicalsFrenking, G., Schmidt, J. & Schwarz, H., 1 Mar 1982, In: Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences. 37, 3, p. 355-360 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access
  14 Scopus citations

• Reaktivität von 1‐Cyclopropen‐1‐carbonsäurelactonen in Abhängigkeit von der Größe des Lactonringes

  Frenking, G., Hülskämper, L. & Weyerstahl, P., Aug 1982, In: Chemische Berichte. 115, 8, p. 2826-2835 10 p.

  Research output: Contribution to journal › Article › peer-review
  7 Scopus citations

• The calculated structures of the C₄H₈NO⁺ cations resulting from the unimolecular gas‐phase dissociation (CH₃)₂NCOCH₂X^·+ → C₄H₈NO⁺ + X· (X  CL, NO₂)

  Frenking, G. & Schwarz, H., 1982, In: Journal of Computational Chemistry. 3, 2, p. 251-259 9 p.

  Research output: Contribution to journal › Article › peer-review

  • Nitrogen Dioxide 100%
  • MNDO Calculation 100%
  4 Scopus citations
• 1983

  [CH₃COH]^.+, the central intermediate in the isomerization-dissociation reactions of ionized vinyl alcohol

  Apeloig, Y., Karni, M., Ciommer, B., Depke, G., Frenking, G., Meyn, S., Schmidt, J. & Schwarz, H., 1983, In: Chemical Communications. 24, p. 1497-1499 3 p.

  Research output: Contribution to journal › Article › peer-review

  • Isomerization 100%
  31 Scopus citations

• Ab initio molecular orbital calculations on the interconversion of allene and propyne cation radicals and the mechanism for hydrogen loss from C₃H₄^+·

  Frenking, G. & Schwarz, H., 1 Sep 1983, In: International Journal of Mass Spectrometry and Ion Physics. 52, 2-3, p. 131-138 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Potential Energy Barrier 100%
  33 Scopus citations

• Mechanism of CO₂ Elimination from Ionized Methyl Haloacetates in the Gas Phase. Formation of CH₃XCH₂⁺ and CH₃XCHX⁺. (X = Cl, Br) Halonium Radical Ions

  Apeloig, Y., Karni, M., Mandelbaum, A., Weisz, A., Ciommer, B., Frenking, G. & Schwarz, H., Mar 1983, In: Journal of the American Chemical Society. 105, 8, p. 2186-2193 8 p.

  Research output: Contribution to journal › Article › peer-review

  • Dibromoacetic Acid 100%
  • Chloroethane 100%
  • Collisional Activation 100%
  • Dichloroacetic Acid 100%
  • Chloroacetate 100%
  28 Scopus citations

• The neutral and ionic vinylidene-acetylene rearrangement

  Frenking, G., 30 Sep 1983, In: Chemical Physics Letters. 100, 6, p. 484-487 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Reaction Activation Energy 100%
  • Transition State 100%
  • Calculation Method 100%
  • Transition State Structure 100%
  48 Scopus citations

• The use of transformation matrices to follow the change in electronic structure of some simple organic molecules upon ionization

  Frenking, G., Sep 1983, In: Journal of Molecular Structure: THEOCHEM. 104, 1-2, p. 233-239 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Organic Molecule 100%
  • MNDO Calculation 50%
  6 Scopus citations
• 1984

  Attempted generation of the CH₂FCH₃^+· ion via electron impact-induced CO₂ loss from methyl fluoroacetate

  Ciommer, B., Frenking, G. & Schwarz, H., Apr 1984, In: International Journal of Mass Spectrometry and Ion Processes. 57, 1, p. 135-139 5 p.

  Research output: Contribution to journal › Article › peer-review
  6 Scopus citations

• CC Triple-bond stabilization in three-membered ring compounds: Boriryne, dilithiumcyclopropyne and berylliryne

  Frenking, G., 16 Oct 1984, In: Chemical Physics Letters. 111, 6, p. 529-532 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Bond Length 100%
  • Triple Bond 100%
  • Carbon Atom 50%
  • Møller-Plesset Perturbation Theory 50%
  • Ab Initio Calculation 50%
  12 Scopus citations

• Experimental and theoretical studies on the charge stripping from CH ₃X⁺ and CH₂XH⁺· ions (X = F, Cl, Br, I, OH, SH, or NH₂)

  Maquin, F., Stahl, D., Sawaryn, A., Von R. Schleyer, P., Koch, W., Frenking, G. & Schwarz, H., 1984, In: Chemical Communications. 8, p. 504-506 3 p.

  Research output: Contribution to journal › Article › peer-review

  • Rydberg State 100%
  47 Scopus citations

• Mechanism of keto Å enol tautomerism of ionized vinyl alcohol versus acetaldehyde and their dissociation to C₂H₃O⁺ and H^·. An ab initio molecular orbital study

  Apeloig, Y., Karni, M., Ciommer, B., Depke, G., Frenking, G., Meyn, S., Schmidt, J. & Schwarz, H., 25 Jun 1984, In: International Journal of Mass Spectrometry and Ion Processes. 59, 1, p. 21-37 17 p.

  Research output: Contribution to journal › Article › peer-review

  • Molecular Orbital 100%
  • Radical Cation 100%
  • Ab Initio Calculation 100%
  • Keto-Enol Tautomerism 100%
  • MNDO Calculation 100%
  59 Scopus citations

• Mndo investigation of the 1,2-rearrangement of singlet carbenes and nitrenes

  Frenking, G. & Schmidt, J., 1984, In: Tetrahedron. 40, 11, p. 2123-2132 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Carbene 100%
  • 1,2 Rearrangement 100%
  • Substituent Effect 50%
  • Singlet State 50%
  • Electronic State 50%
  35 Scopus citations

• MO-theoretische untersuchungen zur wanderungsfähigkeit von gruppen bei 1,2-verschiebungen in carbeniumionen

  Frenking, G., 1984, In: Tetrahedron. 40, 2, p. 377-379 3 p.

  Research output: Contribution to journal › Article › peer-review
  11 Scopus citations

• Neutral and cationic hof structures

  Frenking, G. & Koch, W., 6 Apr 1984, In: Chemical Physics Letters. 105, 6, p. 659-662 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Møller-Plesset Perturbation Theory 100%
  • Ab Initio Calculation 100%
  4 Scopus citations

• Novel stable ion/dipole complexes of HF and HCl with halocarbenes

  Apeloig, Y., Karni, M., Ciommer, B., Frenking, G. & Schwarz, H., 16 Jan 1984, In: International Journal of Mass Spectrometry and Ion Processes. 55, 3, p. 319-322 4 p.

  Research output: Contribution to journal › Article › peer-review
  7 Scopus citations

• On the barrier and nature of [1.2]-hydrogen migrations in HCN/HNC and their cation radicals

  Koch, W., Frenking, G. & Schwarz, H., Sep 1984, In: Science of Nature. 71, 9, p. 473-474 2 p.

  Research output: Contribution to journal › Article › peer-review
  21 Scopus citations

• On the origin of the different activation energies for hydrogen additions at the C and O centres of RCO⁺ ions (R = H, CH₃): A theoretical interpretation

  Frenking, G., Heinrich, N., Koch, W. & Schwarz, H., 30 Mar 1984, In: Chemical Physics Letters. 105, 5, p. 490-494 5 p.

  Research output: Contribution to journal › Article › peer-review

  • Activation Energy 100%
  14 Scopus citations

• Structures and stabilities of ion/dipole complexes

  Frenking, G. & Koch, W., 1984, In: Journal of Molecular Structure: THEOCHEM. 110, 1-2, p. 49-59 11 p.

  Research output: Contribution to journal › Article › peer-review

  • stability 100%
  • Energy Level 100%
  • Donor 33%
  • Electronic State 33%
  • Radical Cation 33%
  12 Scopus citations

• The nature of the boron-carbon double bond in 2,4-diboramethylenecyclopropane

  Frenking, G. & Schaefer, H. F., 7 Sep 1984, In: Chemical Physics Letters. 109, 6, p. 521-524 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Carbon Double Bond 100%
  • Boron 100%
  • Double Bond 100%
  41 Scopus citations

• Theoretical and experimental investigation of the electron affinities of allene and propyne

  Ciommer, B., Nguyen, K. M., Schwarz, H., Frenking, G., Kwiatkowski, G. & Illenberger, E., 3 Feb 1984, In: Chemical Physics Letters. 104, 2-3, p. 216-220 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Allene 100%
  • Electron Affinity 100%
  • Propyne 100%
  • Ab Initio Calculation 100%
  • MNDO Calculation 50%
  13 Scopus citations

• Theoretical and experimental studies on the tetrafluoroethylene dication

  Koch, W., Frenking, G., Maquin, F., Stahl, D. & Schwarz, H., 1984, In: Chemical Communications. 17, p. 1187-1188 2 p.

  Research output: Contribution to journal › Article › peer-review

  • Ab Initio Calculation 100%
  • Ethylene 100%
  • Ionization Potential 100%
  • Potential Energy Surface 100%
  • Point Group D2h 100%
  10 Scopus citations

• Thermal- and electron impact-induced decarbonylation of tropones: A comparison of neutral and radical-cationic pericyclic reaction mechanisms

  Holzmann, G., Frenking, G. & Steiner, B., 1984, In: Journal of the Chemical Society, Perkin Transactions 2. 12, p. 1943-1948 6 p.

  Research output: Contribution to journal › Article › peer-review

  • Pericyclic Reaction 100%
  • Electron Impact 100%
  • Cationic Reaction 100%
  10 Scopus citations

• The unimolecular decay of difluoroethene cations. An experimental and quantum-chemical study

  Frenking, G., Koch, W., Schaale, M. & Baumgärtel, H., 25 Oct 1984, In: International Journal of Mass Spectrometry and Ion Processes. 61, 3, p. 305-322 18 p.

  Research output: Contribution to journal › Article › peer-review

  • Fragmentation Reaction 100%
  6 Scopus citations

• Transformation matrices as tool to investigate the changes in the electronic structure of reacting molecules along the reaction coordinate

  Frenking, G. & Heinrich, N., Jan 1984, In: Theoretica Chimica Acta. 65, 1, p. 65-76 12 p.

  Research output: Contribution to journal › Article › peer-review

  • Electronic State 100%
  • Ethylene 100%
  • Carbene 50%
  • Molecular Orbital 50%
  • Cyclobutene 50%
  2 Scopus citations
• 1985

  Ab initio investigation of the potential energy surfaces of C₂H₂F₂ and C₂H₂F₂⁺

  Frenking, G., Koch, W. & Schaale, M., Jun 1985, In: Journal of Computational Chemistry. 6, 3, p. 189-199 11 p.

  Research output: Contribution to journal › Article › peer-review

  • stability 100%
  • Carbene 100%
  • Potential Energy Surface 100%
  • Ab Initio Calculation 50%
  • Rotational Barrier 50%
  11 Scopus citations

• CF₂²⁺ and CF²⁺, two unusually stable dications with carbon-fluorine double bonding

  Koch, W. & Frenking, G., 22 Feb 1985, In: Chemical Physics Letters. 114, 2, p. 178-181 4 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Fluorine 100%
  • Møller-Plesset Perturbation Theory 100%
  • Ab Initio Calculation 100%
  39 Scopus citations

• Theoretical and experimental studies on the ground state potential energy surface of C₂H₄O dications

  Koch, W., Frenking, G., Schwarz, H., Maquin, F. & Stahl, D., 25 Jan 1985, In: International Journal of Mass Spectrometry and Ion Processes. 63, 1, p. 59-82 24 p.

  Research output: Contribution to journal › Article › peer-review

  • Point Group C3v 100%
  • Point Group D2d 100%
  • Zero Point Energy 100%
  • Electron Correlation 100%
  • Propyne 100%
  26 Scopus citations

• Theoretical investigations of small multiply charged cations. I. SiH ²⁺

  Koch, W., Frenking, G. & Chang, C. C., 1985, In: Journal of Chemical Physics. 84, 5, p. 2703-2706 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Ground State 100%
  • Hartree-Fock Calculation 100%
  • Ab Initio Calculation 50%
  • Potential Well 50%
  19 Scopus citations

• The silaformyl radical HSiO and its energetically lower-lying isomer SiOH

  Frenking, G. & Schaefer, H. F., 1985, In: Journal of Chemical Physics. 82, 10, p. 4585-4587 3 p.

  Research output: Contribution to journal › Article › peer-review

  • Hartree-Fock Calculation 100%
  27 Scopus citations

• The structures and energies of SiH_n²⁺ dications (N = 1—5)

  Koch, W., Frenking, G. & Schwarz, H., 1985, In: Chemical Communications. 16, p. 1119-1121 3 p.

  Research output: Contribution to journal › Article › peer-review

  • Dication 100%
  16 Scopus citations
• 1986

  A Møller-Plesset study of the electron affinities of the diatomic hydrides XH (X=Li,B,Be,C,N,O)

  Frenking, G. & Koch, W., 1986, In: Journal of Chemical Physics. 84, 6, p. 3224-3229 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Møller-Plesset Perturbation Theory 100%
  • Electron Affinity 100%
  • Electron Attachment 100%
  • Perturbation Theory 100%
  • Hydride 100%
  42 Scopus citations

• Are there neutral helium compounds which are stable in their ground state?. A theoretical investigation of HeBCH and HeBeO

  Koch, W., Collins, J. R. & Frenking, G., 12 Dec 1986, In: Chemical Physics Letters. 132, 3, p. 330-333 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Ground State 100%
  • Enthalpy 100%
  67 Scopus citations

• Donor-Acceptor Interaction and the Peculiar Structures of Dications

  Koch, W., Gauss, J., Frenking, G. & Cremer, D., 1986, In: Journal of the American Chemical Society. 108, 19, p. 5808-5817 10 p.

  Research output: Contribution to journal › Article › peer-review

  • Dication 100%
  • Carrier Concentration 100%
  49 Scopus citations

• Donor—Acceptor Interaction and the Peculiar Structures of Di- cations

  Koch, W., Frenking, G., Gauss, J. & Cremer, D., 1986, In: Journal of the American Chemical Society. 108, 25, p. 8119 1 p.

  Research output: Contribution to journal › Article › peer-review
  13 Scopus citations

• Erratum: Donor-acceptor interaction and the peculiar structures of dications (Journal of the American Chemical Society (1986) 108, 5808-5817))

  Koch, W., Frenking, G., Gauss, J. & Cremer, D., 1986, In: Journal of the American Chemical Society. 108, 25, p. 8119 1 p.

  Research output: Contribution to journal › Comment/debate

• Experimental and theoretical studies on SiH_n²⁺ dications (n = 1—5)

  Koch, W., Frenking, G., Schwarz, H., Maquin, F. & Stahl, D., 1986, In: Journal of the Chemical Society, Perkin Transactions 2. 5, p. 757-760 4 p.

  Research output: Contribution to journal › Article › peer-review

  • Electron Impact Ionization 100%
  • Ab Initio Calculation 100%
  • Ionization Potential 100%
  28 Scopus citations

• Hydrogen substituted by helium(+): Theoretical investigations on the structures and stabilities of He₂O²⁺, He₂N ²⁺, and He₂C²⁺

  Koch, W. & Frenking, G., 1986, In: Chemical Communications. 14, p. 1095-1096 2 p.

  Research output: Contribution to journal › Article › peer-review

  • Zero Point Energy 100%
  • Dissociation Reaction 50%
  36 Scopus citations