1. The Vertex Version of Weighted Wiener Number for Bicyclic Molecular Structures
- Author
-
Weifan Wang and Wei Gao
- Subjects
Article Subject ,Wiener index ,lcsh:Computer applications to medicine. Medical informatics ,General Biochemistry, Genetics and Molecular Biology ,Combinatorics ,Bridged Bicyclo Compounds ,chemistry.chemical_compound ,Atom ,Computer Graphics ,Molecule ,Molecular graph ,natural sciences ,Mathematics ,Discrete mathematics ,Molecular Structure ,General Immunology and Microbiology ,Bicyclic molecule ,Applied Mathematics ,Computational Biology ,Mathematical Concepts ,General Medicine ,Vertex (geometry) ,Models, Chemical ,chemistry ,Modeling and Simulation ,Topological index ,Melting point ,lcsh:R858-859.7 ,Research Article - Abstract
Graphs are used to model chemical compounds and drugs. In the graphs, each vertex represents an atom of molecule and edges between the corresponding vertices are used to represent covalent bounds between atoms. We call such a graph, which is derived from a chemical compound, a molecular graph. Evidence shows that the vertex-weighted Wiener number, which is defined over this molecular graph, is strongly correlated to both the melting point and boiling point of the compounds. In this paper, we report the extremal vertex-weighted Wiener number of bicyclic molecular graph in terms of molecular structural analysis and graph transformations. The promising prospects of the application for the chemical and pharmacy engineering are illustrated by theoretical results achieved in this paper.
- Published
- 2015