✦ LIBER ✦

A comparative theoretical study of trifluoromethyl and methyl cyanides and isocyanides and the cyanide-isocyanide isomerization process

✍ Scribed by J.B. Moffat

Publisher: Elsevier Science
Year: 1978
Tongue: English
Weight: 487 KB
Volume: 55
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(78)85149-5

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✦ Synopsis

Ab initio (STO-3G) geometry-optimized calctdations have been performed on methyl and trifluoromethyl cyanide and isocyanide, and energies of isomerization of 24.1 and 11.5 kcal/mole, respectively have been calculated. Activation barriers of 87.8 and 80.0 kwl/mole are predicted for the isomerization of methyl and tritluoromethyl cyanide, respectively, by esamining various features of the potential surface. The geometries, atomic charges, overlap populations, and molecular orbitals are employed to compare the two cyanides, isocyanides and transition species.

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