Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
49 (1994), S. 215-237
ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
10 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560490313
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