Topological properties of crystallographic structure of molecules

Abstract

Chemical graph theory plays an important role in modeling and designing any chemical structure. The molecular topological descriptors are the numerical invariants of a molecular graph and are very useful for predicting their bioactivity. In this paper, we study the chemical graph of the crystal structure of titanium difluoride TiF2 and the crystallographic structure of cuprite Cu2O. Furthermore, we compute degree-based topological indices, mainly ABC, GA, ABC4, GA5 and general Randić indices. Furthermore, we also give exact results of these indices for the crystal structure of titanium difluoride TiF2 and the crystallographic structure of cuprite Cu2O.