Structural Analysis of Three Types of PAHs using Entropy Measures

Abstract

Topological descriptors are non-empirical numerical quantities that describe molecular structures. These descriptors are fundamental to the QSAR/QSPR techniques that lay the groundwork for theoretical chemists to study and synthesize chemical structures. Entropic network measures are a class of topological descriptors with applications that range from quantitative characterization of a molecular structure to the study of certain chemical properties of molecular graphs. This paper focusses on computing analytical expressions of degree-based entropy measures for three prominent classes of polycyclic aromatic hydrocarbons with a coronene molecule at their center. The intriguing properties of these classes of compounds and their widespread availability warrant a study of their nature and properties from a structural standpoint. The numerical values of the entropy measures computed in this paper also provide an insight into the relationship between the entropy measures and the molecular structure.

Keywords:

• Topological descriptors
• degree-based entropy measures
• polycyclic aromatic hydrocarbons
• graph-theoretical techniques

Disclosure statement

There are no conflicts of interest.