Mondal Sourav, De Nilanjan, Pal Anita
Department of Mathematics, National Institute of Technology Durgapur, Durgapur, West Bengal 713209 India.
Department of Basic Sciences and Humanities (Mathematics), Calcutta Institute of Engineering and Management, Kolkata, India.
Eur Phys J Plus. 2021;136(3):303. doi: 10.1140/epjp/s13360-021-01292-4. Epub 2021 Mar 9.
Topological index is a connection between the chemical structure and the real number that remains invariant under graph isomorphism. In structure-property and structure-activity modeling, topological indices are considered as essential molecular descriptors to predict different physicochemical properties of molecule. Dendrimers are considered to be the most significant, commercially accessible basic components in nanotechnology. In this report, some neighborhood degree sum-based molecular descriptors are obtained for the fractal tree and the Cayley tree dendrimers. Neighborhood M-polynomial yields a family of topological indices for a molecular graph in less time compared to the usual computation from their definitions. Some indices are obtained using neighborhood M-polynomial approach. In addition, some multiplicative neighborhood degree sum-based molecular descriptors are evaluated for fractal and Cayley tree dendrimers. The graphical representations of the outcomes are presented. A comparative study of the findings with some well-known degree-based indices is performed. Usefulness of the descriptors in modeling different properties and activities is discussed.
拓扑指数是化学结构与实数之间的一种联系,在图同构下保持不变。在结构-性质和结构-活性建模中,拓扑指数被视为预测分子不同物理化学性质的重要分子描述符。树枝状大分子被认为是纳米技术中最重要的、可商业获取的基本组件。在本报告中,获得了一些基于邻域度和的分子描述符用于分形树和凯莱树树枝状大分子。与从其定义进行的常规计算相比,邻域M-多项式能在更短时间内为分子图产生一族拓扑指数。使用邻域M-多项式方法获得了一些指数。此外,还对分形树和凯莱树树枝状大分子评估了一些基于邻域度乘积和的分子描述符。给出了结果的图形表示。对这些结果与一些著名的基于度的指数进行了比较研究。讨论了这些描述符在建模不同性质和活性方面的有用性。