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Ambient-Stable Electroactive Graphene Nanoribbons: A Comprehensive Analysis of Distance, Degree, Energetics and 13C
Savari Prabhu1, Simili Abraham2,3, Bibin K Jose3,3
1Department of Mathematics, Rajalakshmi Engineering College, Thandalam, Chennai 602105, India.
Introduction:
Topological indices serve as mathematical descriptors for chemical structures, playing a crucial role in elucidating the physicochemical characteristics of compounds. Ambient- stable electroactive graphene nanoribbons are air-stable, electronically tunable and easily fabricated nanostructures, formed by the elongation of nanographene ribbon segments. This study aimed to develop precise topological formulations for three types of ambient-stable electroactive graphene nanoribbons (AEGNR) using graph-theoretical structural measures, and to evaluate their energetic properties along with their 13C NMR spectral characteristics.
Methods:
The study employs the cut method, which is based on the Djoković-Winkler θ relation, to calculate topological indices.
Results:
In this article, we evaluated selected spectral and energetic properties of AEGNR variants.
Discussion:
The computed topological indices based on distance and vertex degree could provide important chemical insights into the properties of AEGNR(I).
Conclusions:
We developed exact mathematical expressions for bond-additive molecular descriptors corresponding to three types of ambient-stable electroactive graphene nanoribbons (AEGNRs). An evaluation of HOMO-LUMO energy gaps was also performed for the AEGNR(I) chains.
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