Bond length features of linear carbon chains of finite to infinite size: Visual interpretation from Pauling bond orders
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Schemes for Kekule structure counting of linear carbon chains are suggested. Mathematical formulas, which calculate the Pauling bond order P(k, N) of a chemical bond numbered by k, are given for the carbon chain with N carbon atoms. By use of the least-squares fitting of a linearity, relationships between Pauling bond orders and bond lengths are obtained, and such correlation of the Pauling bond order-bond length can be qualitatively extended to the excited states. The relative magnitudes of Pauling bond orders in unsaturated carbon chains dominate C-C bond lengths a well as the bond length feature with the chain size increasing. (C) 2003 Wiley Periodicals, Inc.