Premium
Cover Image, Volume 35, Issue 20
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23667
Subject(s) - steric effects , cover (algebra) , natural bond orbital , dominance (genetics) , biphenyl , citation , chemistry , computer science , information retrieval , library science , computational chemistry , stereochemistry , density functional theory , engineering , organic chemistry , mechanical engineering , biochemistry , gene
Frank A. Weinhold et al. report on page 1499 (DOI: 10.1002/jcc.23654 ) that quantitative NBO‐based evaluations of steric (left) and hyperconjugative (right) interactions in the illustrative model cis ‐2‐butene demonstrate the dominance of steric repulsions over attractive ′H‐H bonding′ in biphenyl and related species, contrary to inferences based on QTAIM analysis.