Valency-Based Molecular Descriptors for Measuring the π-Electronic Energy of Lower Polycyclic Aromatic Hydrocarbons

Abstract

In this article, the efficiency of all the well-known valency-based molecular descriptors has been measured using certain comparative testing. Importantly, we use a computational technique for hexagonal systems to generate regression models to determine the correlation of valency-based molecular descriptors with the π-electronic energies for polycyclic aromatic hydrocarbons. The study implicates some favorable outcomes as the sum-connectivity index and certain Randić index have correlation coefficient of 0.9999. To ensure the applicability of our proposed study, we compute analytically explicit expressions for efficient valency-based molecular descriptors for certain infinite families of carbon nanotubes and carbon nanocones. Our results assist in correlating the π-electronic energies of underlying chemical structures of these nanotubes and nanocones.

Keywords:

• Mathematical chemistry
• molecular structure descriptors
• polycyclic aromatic hydrocarbons
• QSAR models
• valency-based structure descriptors
• π-electronic energy

Acknowledgments

We address thanks to the anonymous reviewers of which helpful comments were very useful and enriched the present paper.

Correction Statement

This article has been republished with minor changes. These changes do not impact the academic content of the article.

Additional information

Funding

J.-B. Liu is supported by the China Postdoctoral Science Foundation [grant no. 2017M621579] and by the Postdoctoral Science Foundation of Jiangsu Province [grant no. 1701081B].