On correlation of hyperbolic volumes of fullerenes with their properties

A. A. Egorov, A Yu. Vesnin
2020 Computational and Mathematical Biophysics  
AbstractWe observe that fullerene graphs are one-skeletons of polyhedra, which can be realized with all dihedral angles equal to π /2 in a hyperbolic 3-dimensional space. One of the most important invariants of such a polyhedron is its volume. We are referring this volume as a hyperbolic volume of a fullerene. It is known that some topological indices of graphs of chemical compounds serve as strong descriptors and correlate with chemical properties. We demonstrate that hyperbolic volume of
more » ... renes correlates with few important topological indices and so, hyperbolic volume can serve as a chemical descriptor too. The correlation between hyperbolic volume of fullerene and its Wiener index suggested few conjectures on volumes of hyperbolic polyhedra. These conjectures are confirmed for the initial list of fullerenes.
doi:10.1515/cmb-2020-0108 fatcat:aubcgqlanzgr3ct7tvn7wvd7ye