Chemistry Department, Graduate Faculty, Islamic Azad University, P. O. Box 38135-567, Arak, Iran.
*Sabbatical Address: Chemistry Building, School of Molecular and Microbial Science, The University of Queensland, Qld 4072, Brisbane, Australia.
Graph theory is a delightful playground for the exploration of proof techniques in Discrete Mathematics and its results have applications in many areas of sciences. Graph theory provides the useful natural mathematical frameworks for the quantitative codification of classical chemical bonding ideas. One of the useful indices for examination of structure-proeprty relationship is Randić index. In this study, is represented the relationship between the Randić index, the determinants of the adjacency matrix and distance matrix to the Dewar resonance energy (DRE) of linear simple conjugated polyenes. The alternative double bonds and conjugation in the polyene compounds are one of the main properties in these compounds. DRE is the quantity which allows one to account for the effects of electron delocalization and thus serves as a measure of the stabilization of a polyenes molecular entity. For calculation the Dewar resonance energy (DRE) of the compounds could use the equation of DRE. The interesting results of concerning among DRE and the above indices are presented.
Molecular structure, Molecular topology, Randić index, Polyene Compounds, Dewar resonance energy
