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Structures, stabilities, and energies of isomerization of some alkyl cyanides and isocyanides and their corresponding α‐cyanocarbonium and α‐isocyanocarbonium ions
Author(s) -
Moffat J. B.
Publication year - 1981
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560190508
Subject(s) - isomerization , isocyanide , chemistry , isopropyl , ion , ab initio , alkyl , hydride , cyanide , computational chemistry , isopropyl alcohol , ab initio quantum chemistry methods , photochemistry , medicinal chemistry , inorganic chemistry , organic chemistry , catalysis , molecule , hydrogen
Ab initio STO ‐3G geometry‐optimized calculations have been performed on methyl, ethyl, and isopropyl cyanides and isocyanides, and the cations formed on abstraction of an α‐hydride ion. Stabilization energies of the cations and cyanide–isocyanide isomerization energies have been calculated and correlated with structural features and population analyses.