On degree-based and frustration related topological indices of single-walled titania nanotubes

Abstract

In theoretical and computational chemistry, a molecular descriptor is a numerical representation of a chemical structure while a topological descriptor correlates certain physico-chemical characteristics of underlying chemical compounds besides its numerical representation. Valency based topological descriptors like atom-bond connectivity index and geometric-arithmetic index play an important role in the stability analysis of linear alkanes. The prediction power of frustration indices for stability of various chemical and nanostructures like fullerenes is better then some valency based topological descriptors. In this paper, certain valency based and frustration related topological descriptors for titania nanotubes are studied.

Publication
Journal of Computational and Theoretical Nanoscience