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Semiempirical molecular‐orbital studies on the problem of nonclassical resonance in the homoallylic cation
Author(s) -
Murthy A. S. N.,
Ranganathan Shoba
Publication year - 1980
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.560180612
Subject(s) - cndo/2 , molecular orbital , resonance (particle physics) , ion , quantum , computational chemistry , quantum chemical , chemistry , quantum mechanics , physics , molecule
The quantum‐mechanical methods ( EHT and CNDO /2) have been applied to the homoallylic cation. Both methods successfully predict that the ion need not be represented as a nonclassical structure.
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