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Ab initio investigation of the potential energy surfaces of C 2 H 2 F 2 and C 2 H 2 F 2 +
Author(s) -
Frenking Gernot,
Koch Wolfram,
Schaale Michael
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060306
Subject(s) - geminal , ab initio , carbene , chemistry , coulomb , ab initio quantum chemistry methods , cationic polymerization , computational chemistry , chemical stability , crystallography , atomic physics , physics , stereochemistry , quantum mechanics , electron , molecule , organic chemistry , catalysis
Ab initio MO calculations have been performed for neutral and cationic C 2 H 2 F 2 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.