Computation of Neighborhood M‑Polynomial of Cycloparaphenylene and Its Variants

• Published in: ACS omega Vol. 8; no. 51; pp. 49165 - 49174
• Main Authors: Murugan, Govindhan, Julietraja, Konsalraj, Alsinai, Ammar
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 26-12-2023
• ISSN: 2470-1343; 2470-1343
• DOI: 10.1021/acsomega.3c07294

In the domains of materials and chemical and physical sciences, a significant aspiration is to design and synthesize extensively conjugated macrocycles possessing precisely defined structures. This objective bears substantial promise across a wide range of scientific and technological fields. These molecules offer a unique blend of structural complexity and electronic properties that make them particularly intriguing for both theoretical and practical reasons. Cycloparaphenylene (CPP) radial π-conjugated macrocycles is a specific example of a conjugated macrocycle that has garnered significant attention in the field of chemistry and materials science. It consists of a series of benzene rings linked together in a cyclic arrangement, forming a one-dimensional structure. CPP systems have been on the rise due to their novel and captivating characteristics, encompassing properties, such as electronic properties, heightened electrical conductivity, optoelectronic traits, and mechanical properties. Given the potential applications of CPP, it becomes essential to analyze this structure from a theoretical standpoint. Molecular descriptors play a crucial role in the theoretical analysis of such structures. Research on molecular descriptors has unequivocally demonstrated their significant correlation with the diverse properties of chemical compounds. This article illustrates the neighborhood sum M-polynomial-based descriptors’ calculation using edge-partition techniques for CPP and its sidewalls consisting of pyrene and hexabenzocoronene units. The examination of these neighborhood sum M-polynomial-based descriptors for these structures has the potential to establish a foundational framework for delving deeper into CPP and its associated properties.