Algorithm for simultaneous calculation of Kekule and clar structure counts, and clar number of benzenoid molecules

被引:45
作者
Gutman, I
Furtula, B
Balaban, AT
机构
[1] Univ Kragujevac, Fac Sci, Kragujevac 34000, Serbia Monteneg
[2] Texas A&M Univ, Galveston, TX 77553 USA
关键词
benzenoid hydrocarbons; clar number; clar structure; Kekule structure; sextet polynomial; Zhang-Zhang polynomial;
D O I
10.1080/10406630500501435
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
The Chinese mathematicians Heping Zhang and Fuji Zhang conceived a combinatorial polynomial associated with benzenoid molecules. This "Zhang-Zhang polynomial" contains information on the Kekule structure count (K), Clar structure count (C), Clar number (Cl), Hosoya-Yamaguchi sextet polynomial sigma(B, x), and several other important characteristics of the underlying benzenoid molecule. We show how one can easily calculate the Zhang-Zhang polynomial, and thus arrive at an algorithm for simultaneous computation of K, C, Cl, and a (B, x). Some applications of this algorithm are pointed out.
引用
收藏
页码:17 / 35
页数:19
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