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Calculations on the diphenylmethyl anion
Author(s) -
Adams Stephen M.,
Bank Shelton
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040404
Subject(s) - mindo , mndo , ab initio , ion , chemistry , steric effects , computational chemistry , bond length , molecular geometry , ab initio quantum chemistry methods , crystallography , molecule , stereochemistry , organic chemistry , crystal structure
Abstract Semiempirical and ab initio calculations for the diphenylmethyl anion and related species are reported. MINDO/3 calculations indicate a coplanar anion with an enlarged bond angle of ∼139° to counteract the steric repulsions. MNDO calculations reveal an expanded bond angle with somewhat greater twist (21°). The ab initio calculations ( STO ‐3G level) reveal an expanded central bond angle with an intermediate degree of phenyl twist. The results are compared with experimental data for this and related anions.