Development of ASC and Conjugated Circuit Calculation Program by Means of Enumeration Algorithm for Kekulé Structures

Abstract

We developed a calculation program for obtaining the algebraic structure count (ASC) of various kinds of conjugated hydrocarbons by improving the algorithm for Kekulé structure counting proposed by Narita et al. Since this calculation utilized superposition of Kekulé structures, this program also enables us to count up all the conjugated circuits found in a system considered. Thereby, this program enables us to calculate ASC and conjugated circuits simultaneously. We also discussed the non-alternant hydrocarbons of which ASC cannot be determined.