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Semiempirical valence‐bond resonance energies for alternant conjugated hydrocarbons containing four‐membered rings
Author(s) -
Wu Jian,
Schmalz T. G.,
Klein D. J.
Publication year - 2003
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.10590
Subject(s) - antiaromaticity , valence bond theory , aromaticity , conjugated system , chemistry , valence (chemistry) , bond order , resonance (particle physics) , computational chemistry , coupled cluster , density functional theory , bond length , molecule , atomic physics , organic chemistry , molecular orbital , physics , polymer
Resonance energies of alternant conjugated hydrocarbons containing six‐membered and four‐membered rings are discussed via the semiempirical valence bond (VB) theory. After generating the higher‐order effective VB model according to cluster‐expansion theory, the aromaticity or antiaromaticity of the above compounds is quantified in a correct manner. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003