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

Gernot Frenking; Wolfram Koch; Michael Schaale

doi:10.1002/jcc.540060306

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

Gernot Frenking, Wolfram Koch, Michael Schaale

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11 Scopus citations

Abstract

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.

Original language	English
Pages (from-to)	189-199
Number of pages	11
Journal	Journal of Computational Chemistry
Volume	6
Issue number	3
DOIs	https://doi.org/10.1002/jcc.540060306
State	Published - Jun 1985
Externally published	Yes

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title = "Ab initio investigation of the potential energy surfaces of C2H2F2 and C2H2F2+",

abstract = "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.",

author = "Gernot Frenking and Wolfram Koch and Michael Schaale",

year = "1985",

month = jun,

doi = "10.1002/jcc.540060306",

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AU - Frenking, Gernot

AU - Koch, Wolfram

AU - Schaale, Michael

PY - 1985/6

Y1 - 1985/6

N2 - 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.

AB - 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.

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

Abstract

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