An interpretation of second-order neighborhood Harmonic index

IF 4.6 Q2 MATERIALS SCIENCE, BIOMATERIALS ACS Applied Bio Materials Pub Date : 2024-08-16 DOI:10.1007/s12190-024-02213-1

A. Bharali, Monjit Chamua, Jibonjyoti Buragohain, Tarun Boruah

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Abstract

The Topological index serves as a powerful mathematical descriptor, capturing the intricate structural features of molecules and providing insightful analysis in the field of chemical sciences. This communication studies the higher-order Neighborhood Harmonic index (\(NH_{\alpha }\)) and presents an alternative perspective on the correlation of the second-order Neighborhood Harmonic index (\(NH_{2}\)) with the normal boiling point of straight-chain Alkanes and Octane Isomers. Based on the findings of this study, it can be observed that with an increase in the molecular weight of an straight-chain alkane, there is a concurrent elevation in both the normal boiling point and the collective involvement of \(NH_{2}\) along all conceivable internal C–C–C routes. As all the isomers of Octane possess the same molecular weights, we first categorize the isomers into distinct groups and then establish a meaningful connection with their respective normal boiling points. In case of normal boiling point (computed using modified Frost-Kalkwarf equation), it is found that, the proposed index i.e., Second-Order Neighborhood Harmonic index has good predictive ability with a probability of \(90\%\) for absolute relative errors of less than \(6.29\%\). Further, some important mathematical properties of the (\(NH_{2}\)) are also presented in the paper.

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二阶邻域谐波指数的解释

摘要拓扑指数是一种强大的数学描述符，它捕捉了分子错综复杂的结构特征，并在化学科学领域提供了富有洞察力的分析。本文研究了高阶邻域谐波指数（\(NH_{\alpha }\），并从另一个角度探讨了二阶邻域谐波指数（\(NH_{2}\）与直链烷烃和辛烷异构体的正常沸点的相关性。根据这项研究的结果，我们可以发现，随着直链烷烃分子量的增加，正常沸点和 \(NH_{2}\) 沿所有可想象的内部 C-C-C 路线的集体参与都会同时升高。由于正辛烷的所有异构体都具有相同的分子量，我们首先将这些异构体分为不同的组别，然后将它们与各自的常沸点建立有意义的联系。在正常沸点方面（使用改进的弗罗斯特-卡尔克沃夫方程计算），我们发现所提出的指数，即二阶邻近谐波指数具有良好的预测能力，绝对相对误差小于（6.29%）时的概率为（90%）。此外，本文还介绍了（\(NH_{2}\)）的一些重要数学特性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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