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

Swarna M. Patra, Rama K. Mishra*

*Corresponding author for this work

Research output: Contribution to journalArticle

Abstract

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 Eπ (π: electronic energy) and K (total Kekulé structure count) of the benzenoid graphs. A multivariate regression equation is suggested, taking n, m, and Ki as the independent variables and Eπ (total) as the dependent variable; n, m, and Ki are the number of vertices, edges, and the fraction of the total K, respectively. A satisfactory correlation coefficient (R2 > 0.99) was obtained.

Original languageEnglish (US)
Pages (from-to)1013-1017
Number of pages5
JournalBulletin of the Chemical Society of Japan
Volume71
Issue number5
DOIs
StatePublished - Jan 1 1998

ASJC Scopus subject areas

  • Chemistry(all)

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