On entropy measures of molecular graphs using topological indices

By S. Manzoor, Muhammad Kamran Siddiqui, Sarfraz Ahmad. 2020

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Abstract Topological indices as a molecular descriptors are important tools in ( QSAR ) / ( QSPR ) studies. The graph entropies with topological indices inspired by Shannon’s entropy concept become the information-theoretic quantities for measuring the structural information of chemical graphs and complex networks. The graph entropy measures are playing an important role in a variety of problem areas including, discrete mathematics, biology, and chemistry. Our contribution is to explore graph entropies that are based on a novel information functional, which is the number of vertices of different degree together with the number of edges between different degree vertices. In this paper, we study the chemical graph of crystal structure of titanium difluoride TiF 2 and crystallographic structure of cuprite Cu 2 O . Also, we compute entropies of these structures by making a relation of degree based topological indices namely first redefined Zagreb index, second redefined Zagreb index, third redefined Zagreb index, fourth Atom Bond Connectivity index, fifth Geometric Arithmetic index, Sanskruti index with the help of information function.

Subfields: Computational Theory and Mathematics, Geometry and Topology, Organic Chemistry

View Paper: https://www.semanticscholar.org/paper/716ffac9b0a1ae313c90a6c80871dca2d073d7f8