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A theoretical analysis of the overtone-induced isomerization of methyl isocyanide

โœ Scribed by Miller, James A.; Chandler, David W.

Book ID
121256267
Publisher
American Institute of Physics
Year
1986
Tongue
English
Weight
854 KB
Volume
85
Category
Article
ISSN
0021-9606

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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