Comparative Study of Certain Synthetic Polymers via Bond-Additive Invariants

Abstract

Polymers, like vulcanized rubber, bakelite, and poly-methyl methacrylate (PMMA), are widely utilized as denture based materials, and their prominence has been nothing short of excellent. Recently, Ahmad et al. [Open Chemistry 17(2019): 663-670] computed bond-additive invariants (BAIs) for the molecular graph of bakelite. In the same paper, they proposed the comparative study of the aforementioned-polymers using BAIs. This paper develops molecular graphs of vulcanized rubber and PMMA to estimate M-Polynomial and the generalized Zagreb index. We derive numerous BAIs such as the first and the second Zagreb, Re-defined Zagreb, general Randić, first general Zagreb, and symmetric division degree invariants from the generalized Zagreb index. Moreover, we obtain the modified second Zagreb, inverse Randić, harmonic, inverse sum, and augmented Zagreb invariants from the M-Polynomials. Besides, we compute the atom bond connectivity, its fourth version $ABC_{4}$ , the geometric arithmetic, its fifth version $GA_{5}$ , and the Sanskruti indices. Finally, we provide insight into the numerical comparison among several BAIs to establish a relation for the underlying polymers’ various physicochemical properties.

Keywords

• Bond-additive invariants
• denture based materials
• molecular descriptors
• molecular graphs
• QSAR/QSPR
• synthetic polymers