QSPR analysis of carbon allotropes by employing molecular descriptors and information entropies

Abstract

The inherent qualities of carbon nanosheets that come from their underlying molecular structure have drawn an enormous amount of interest from researchers. Molecular descriptors are commonly used graph-theoretic metrics to analyze the physicochemical properties of a molecule based on its molecular structure. Our current research validates the use of molecular descriptors in studying three recently developed carbon allotropes: pentagraphene, phagraphene, and phographene. These allotropes have significant thermal, dynamic, and mechanical stabilities that are comparable to graphene. General analytical expressions for both degree and neighborhood degree sum-based indices of these nanosheets are derived through the utilization of graph theoretical methods. Following a filtering process of the significant indices, regression models that accurately predict atomic density, specific heat capacity and total π-electron energy of carbon allotropes are developed. Additionally, Shannon entropy is introduced as an information index, which can be utilized for predictive studies in the future and as a tool for comparing structural complexity by incorporating topological index in its definition.