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Generalized bond orders
Author(s) -
Randić Milan,
Guo Xiaofeng
Publication year - 1994
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.560490313
Subject(s) - conjugated system , bond order , bond , electronic circuit , valence bond theory , bond length , chemistry , valence (chemistry) , chemical bond , computational chemistry , statistical physics , physics , molecule , quantum mechanics , organic chemistry , polymer , molecular orbital , finance , economics
We introduce generalized bond orders defined in terms of weighted Kekule valence structures. The weights were determined by the contributions of linearly independent and minimal conjugated circuits in individual Kekule valence structure. When special values for the contributions of conjugated circuits of different size are assumed, one obtains quantities that show considerable similarity to the Pauling and the Clar's bond orders. Pauling bond orders are obtained when one assumes that all conjugated circuits make equal contribution to bond orders. © 1994 John Wiley & Sons, Inc.