On irregularity integral Sombor indices: theory and chemical applications

IF 1.7 3区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Mathematical Chemistry Pub Date : 2024-12-04 DOI:10.1007/s10910-024-01697-3

Ricardo Abreu-Blaya, Jorge Batanero, José M. Rodríguez, José M. Sigarreta

引用次数: 0

Abstract

Let $G=(V(G),E(G))$ be a simple graph and denote by $d_{u}$ the degree of the vertex $u\in V(G)$. Using a geometric approach, Gutman introduced a new vertex-degree-based topological index, defined as

$$\begin{aligned} SO(G)=\sum _{uv\in E(G)}\sqrt{(d_{u})^{2}+(d_{v})^{2}}, \end{aligned}$$

and named Sombor index. It is a molecular descriptor with an impressive research activity in recent years. In this paper we propose and initiate the study of a family of topological indices, also conceived from a geometric point of view, called irregularity integral Sombor indices, that generalize the Sombor index. Also, we study the application of these indices in QSPR/QSAR research.

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不规则积分Sombor指标：理论及化学应用

设$G=(V(G),E(G))$为一个简单的图，用$d_{u}$表示顶点$u\in V(G)$的度数。利用几何方法，Gutman引入了一种新的基于顶点度的拓扑索引，定义为$$\begin{aligned} SO(G)=\sum _{uv\in E(G)}\sqrt{(d_{u})^{2}+(d_{v})^{2}}, \end{aligned}$$并命名为Sombor索引。它是近年来研究活跃的一种分子描述子。在本文中，我们提出并开始研究一类拓扑指标，也从几何的角度构思，称为不规则积分Sombor指标，它推广了Sombor指标。并对这些指标在QSPR/QSAR研究中的应用进行了探讨。

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.