A Divide-and-Conquer Algorithm Use to Study Some Benzenoid Hydrocarbons. A Graphtheoretic and Computational Approach

摘要

A computer program based on a divide-and-conquer algorithm was used to numerically split a univariate polynomial into factors depicting the various parts of E_π (π: electronic energy) and K (total Kekule structure count) of the benzenoid graphs. A multivariate regression equation is suggested, taking n, m, and K_i as the independent variables and E_π (total) as the dependent variable; n, m, and K_i and the number of vertices, edges, and the fraction of the total K, respectively. A satisfactory correlation coefficient (R~2 > 0.99) was obtained.