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.

摘要

在这篇文章中，所有著名的基于化合价的分子描述符的效率都使用某些比较测试进行了测量。重要的是，我们使用六方系统的计算技术来生成回归模型，以确定基于化合价的分子描述符与多环芳烃的π电子能量的相关性。该研究暗示了一些有利的结果，因为总和连通性指数和某些 Randić 指数的相关系数为 0.9999。为了确保我们提出的研究的适用性，我们为某些无限家族的碳纳米管和碳纳米锥计算了有效的基于化合价的分子描述符的解析显式表达式。我们的结果有助于关联π-这些纳米管和纳米锥的基本化学结构的电子能量。