The European Physical Journal Plus ( IF 3.4 ) Pub Date : 2021-01-13 , DOI: 10.1140/epjp/s13360-020-01033-z Yu-Ming Chu , K. Julietraja , P. Venugopal , Muhammad Kamran Siddiqui , Savari Prabhu
The study of benzenoid systems has been steadily gaining momentum due to their extensive applications in many emerging fields including nanosciences. Topological descriptors provide a mathematical expression of the molecular structure of chemical compounds and their properties. They serve as efficient and cost-effective tools to theoretically predict the properties of compounds using quantitative structure–activity (QSAR) and structure–property relationship (QSPR) studies. This paper demonstrates the computation of degree-based and irregularity-based topological descriptors using edge-partition techniques for two benzenoid structures. This analysis of degree-based descriptors for these structures can lay the basis for further exploration into benzenoids and their properties.
中文翻译:
类神经系统基于度和不规则度的分子描述子
苯类系统的研究由于其在包括纳米科学在内的许多新兴领域中的广泛应用而稳步增长。拓扑描述符提供了化合物分子结构及其性质的数学表达式。它们可作为有效和具有成本效益的工具,通过定量结构-活性(QSAR)和结构-性质关系(QSPR)研究从理论上预测化合物的性质。本文演示了使用边缘分割技术对两个苯类结构进行基于度和基于不规则度的拓扑描述符的计算。这些结构的基于度的描述符的这种分析可以为进一步探索苯类化合物及其性质奠定基础。