Generalized transmission neighbor indices: graph connectivity analysis and its chemical relevance

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2024-02-03 DOI:10.1007/s10910-023-01567-4

D. Vyshnavi, B. Chaluvaraju

引用次数: 0

Abstract

In this article, we introduce a novel concept called Generalized Transmission Neighbor Indices, building upon established transmission indices. The primary focus is on two variants of these indices, denoted as \(TN^1_{(a,b)}(G)\) and \(TN^2_{(a,b)}(G)\), which offer distinct insights into graph connectivity. The first index, \(TN^1_{(a,b)}(G)\), quantifies the sum of powered vertex neighbor transmissions for connected vertices, while the second, \(TN^2_{(a,b)}(G)\), calculates the product of powered vertex neighbor transmissions among connected vertices. Our investigation delves into the diverse values of parameters a and b, shedding light on the relationships between these indices and established transmission neighbor-based metrics. Bounds have been computed, and we have also explored the chemical relevance (Quantitative Structure–Property Relationship) in the context of linear monocarboxylic acids.

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广义传递邻接指数：图连接性分析及其化学相关性

在本文中，我们在已有传输指数的基础上引入了一个新概念，即广义传输邻接指数（Generalized Transmission Neighbor Indices）。主要重点是这些指数的两个变体，分别表示为 \(TN^1_{(a,b)}(G)\) 和 \(TN^2_{(a,b)}(G)\) ，它们提供了对图连接性的独特见解。第一个指数（TN^1_{(a,b)}(G)\）量化了连接顶点的有动力顶点邻居传输总和，而第二个指数（TN^2_{(a,b)}(G)\）计算了连接顶点之间有动力顶点邻居传输的乘积。我们的研究深入探讨了参数 a 和 b 的不同值，揭示了这些指数与基于传输邻居的既定度量之间的关系。我们计算了界限，还探讨了线性单羧酸的化学相关性（定量结构-属性关系）。

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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来源期刊

Journal of Mathematical Chemistry 化学-化学综合

CiteScore

3.70

自引率

17.60%

发文量

105

审稿时长

6 months

期刊介绍： The Journal of Mathematical Chemistry (JOMC) publishes original, chemically important mathematical results which use non-routine mathematical methodologies often unfamiliar to the usual audience of mainstream experimental and theoretical chemistry journals. Furthermore JOMC publishes papers on novel applications of more familiar mathematical techniques and analyses of chemical problems which indicate the need for new mathematical approaches. Mathematical chemistry is a truly interdisciplinary subject, a field of rapidly growing importance. As chemistry becomes more and more amenable to mathematically rigorous study, it is likely that chemistry will also become an alert and demanding consumer of new mathematical results. The level of complexity of chemical problems is often very high, and modeling molecular behaviour and chemical reactions does require new mathematical approaches. Chemistry is witnessing an important shift in emphasis: simplistic models are no longer satisfactory, and more detailed mathematical understanding of complex chemical properties and phenomena are required. From theoretical chemistry and quantum chemistry to applied fields such as molecular modeling, drug design, molecular engineering, and the development of supramolecular structures, mathematical chemistry is an important discipline providing both explanations and predictions. JOMC has an important role in advancing chemistry to an era of detailed understanding of molecules and reactions.