Calculation of the Total Number of Kekule Structures and Pauling Bond Orders for Large-scale-conjugated Hydrocarbons by the Division Method

Nao HORIMOTOa, Susumu NARITAa*, Tai-ichi SHIBUYAa and Tetsuo MORIKAWAb

aFaculty of Textile Science and Technology, Shinshu University
Ueda, Nagano-ken 386-8567, Japan
bDepartment of Chemistry, Joetsu University of Education
Joetsu, Niigata-ken 943-8512, Japan

(Received: August 5, 2002; Accepted for publication: November 1, 2002; Published on Web: December 13, 2002)

A new program has been developed for the efficient calculation of the total number of the Kekule Structures and Pauling Bond Orders for large-scale conjugated hydrocarbons.
The basic idea of the program is that the molecule is divided into three parts and the calculations of Kekule Structures and Pauling Bond Orders are carried out for the divided parts. After these calculations, the results are unified to obtain Kekule Structures and Pauling Bond Orders for the original system. The results obtained by the present method are the same as those obtained by other methods. The computational time by this method is less than those given by conventional methods.

Keywords: Kekule Structure, Pauling Bond Order, Conjugated hydrocarbon


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