✦ LIBER ✦

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

✍ Scribed by Gernot Frenking; Wolfram Koch; Michael Schaale

Publisher: John Wiley and Sons
Year: 1985
Tongue: English
Weight: 757 KB
Volume: 6
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540060306

No coin nor oath required. For personal study only.

✦ Synopsis

Ab initio MO calculations have been performed for neutral and cationic CzHzFz 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. ' F H __ __ 18 ( c a t i o n )

The energies, bonding properties, electronic, and geometrical structures, and in some cases rotational barriers, are reported herein.

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