Predicting enthalpy of formation of benzenoid hydrocarbons and ordering molecular trees using general multiplicative Zagreb indices

Abstract

Many existing studies show that there exists a strong relationship between structures and characteristics of molecules. Topological indices are often used in modeling the properties of chemical compounds and biological activities in theoretical chemistry. Topological indices are numerical values associated with structures of molecules in such a way that they remain constant under graph isomorphism. Multiplicative Zagreb indices are among the famous topological indices that have been explored by numerous researchers in the last few years. The first objective of the present paper is to examine the importance of general multiplicative Zagreb indices for forecasting the enthalpy of formation of hydrocarbons using a data set of 25 benzenoid hydrocarbons. The second objective of this paper is to study molecular trees with a given order and with a given number of branching vertices or segments using general multiplicative (first and second) Zagreb indices. Sharp lower/upper bounds on these Zagreb indices for the aforementioned molecular trees are obtained and the graphs attaining these bounds are determined. Bounds on the classical multiplicative Zagreb and Narumi-Katayama indices are corollaries of the obtained results.

Keywords

• Molecular descriptors
• Chemical graph theory
• Topological index
• Molecular trees
• Multiplicative Zagreb indices
• Segments