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A preliminary study of the vibrational and N.M.R. spectra of trifluoromethyl isocyanide

✍ Scribed by J. Lee; B.G. Willoughby

Book ID
113373929
Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
554 KB
Volume
33
Category
Article
ISSN
1386-1425

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✍ J.B. Moffat πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 487 KB

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