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The methyl isocyanide isomerization: A CNDO/2 study with partitioning of energy

✍ Scribed by J. B. Moffat; K. F. Tang

Book ID
104792135
Publisher
Springer
Year
1973
Tongue
English
Weight
615 KB
Volume
32
Category
Article
ISSN
1432-2234

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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