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

• Published in: Ain Shams Engineering Journal Vol. 14; no. 11; p. 102542
• Main Authors: M.P. Rahul, Joseph Clement
• Format: Journal Article
• Language: English
• Published: Elsevier 01-11-2023
• Subjects: Carbon allotropes; Edge partition method; Graphene derivatives; Molecular descriptors; Shannon's entropy
• ISSN: 2090-4479
• DOI: 10.1016/j.asej.2023.102542

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.