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

Ab initio MO calculations have been performed for neutral and cationic C2H2F2 structures. Olefinic and carbene structures are investigated for the neutral isomers, while olefinic, carbene, and fluoronium‐type cations are found. Stability orders and rotational barriers are discussed in terms of orbit...

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Veröffentlicht in:	Journal of computational chemistry 1985-06, Vol.6 (3), p.189-199
Hauptverfasser:	Frenking, Gernot, Koch, Wolfram, Schaale, Michael
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
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Beschreibung
Zusammenfassung:	Ab initio MO calculations have been performed for neutral and cationic C2H2F2 structures. Olefinic and carbene structures are investigated for the neutral isomers, while olefinic, carbene, and fluoronium‐type cations are found. Stability orders and rotational barriers are discussed in terms of orbital and Coulomb interaction. Contrary to previous studies, the higher stability of the geminal isomers is interpreted to be caused by Coulomb attraction.
ISSN:	0192-8651 1096-987X
DOI:	10.1002/jcc.540060306