Ab initio MO studies on dissociative electron attachment of vinyl chloride. The simplest chlorine-containing hydrocarbon having a CC π system
✍ Scribed by Reiko Yoshimura; Tsukasa Tada
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 676 KB
- Volume
- 222
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The potential energy surface of the vinyl chloride radical anion, which is the simplest chlorine-containing hydrocarbon anion having a C=C A system, has been studied by ab initio molecular orbital theory. The calculated results indicate that the initial 'IT state is rapidly changed to the repulsive '2 state by a C-C1 out-of-plane deformation during C-Cl dissociation. While no metastable 211 state is found on the potential energy surface, the same kind of planar metastable weak complex is found on the minimum energy path as in the case of the methyl chloride radical anion. The differences and similarities between the C-Cl dissociation minimum energy paths of the vinyl chloride and methyl chloride radical anions are also discussed.