Computational Analysis of Some More Rectangular Tessellations of Kekulenes and Their Molecular Characterizations

S. Prabhu, M. Arulperumjothi, Muhammad Usman Ghani, Muhammad Imran, S. Salu, Bibin K. Jose

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Cycloarene molecules are benzene-ring-based polycyclic aromatic hydrocarbons that have been fused in a circular manner and are surrounded by carbon–hydrogen bonds that point inward. Due to their magnetic, geometric, and electronic characteristics and superaromaticity, these polycyclic aromatics have received attention in a number of studies. The kekulene molecule is a cyclically organized benzene ring in the shape of a doughnut and is the very first example of such a conjugated macrocyclic compound. Due to its structural characteristics and molecular characterizations, it serves as a great model for theoretical research involving the investigation of (Formula presented.) electron conjugation circuits. Therefore, in order to unravel their novel electrical and molecular characteristics and foresee potential applications, the characterization of such components is crucial. In our current research, we describe two unique series of enormous polycyclic molecules made from the extensively studied base kekulene molecule, utilizing the essential graph-theoretical tools to identify their structural characterization via topological quantities. Rectangular kekulene Type-I and rectangular kekulene Type-II structures were obtained from base kekulene molecules arranged in a rectangular fashion. We also employ two subcases for each Type and, for all of these, we derived ten topological indices. We can investigate the physiochemical characteristics of rectangular kekulenes using these topological indices.

Original languageEnglish
Article number6625
JournalMolecules
Volume28
Issue number18
DOIs
Publication statusPublished - Sept 2023

Keywords

  • convex subgraph
  • distance
  • molecular descriptors
  • molecular modeling of kekulene

ASJC Scopus subject areas

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Molecular Medicine
  • Pharmaceutical Science
  • Drug Discovery
  • Physical and Theoretical Chemistry
  • Organic Chemistry

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