On correlation of hyperbolic volumes of fullerenes with their properties

DOI10.1515/CMB-2020-0108zbMATH Open1472.92292arXiv2011.02711OpenAlexW3109971755MaRDI QIDQ2236682FDOQ2236682

Authors: A. A. Egorov, Andrei Vesnin 

Publication date: 26 October 2021

Published in: Computational and Mathematical Biophysics (Search for Journal in Brave)

Abstract: We observe that fullerene graphs are one-skeletons of polyhedra, which can be realized with all dihedral angles equal to $pi/2$ 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 fullerenes 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.

Full work available at URL: https://arxiv.org/abs/2011.02711

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zbMATH Keywords

graphvolumehyperbolic geometryWiener indexfullerene

Mathematics Subject Classification ID

Graphical indices (Wiener index, Zagreb index, Randi? index, etc.) (05C09) Hyperbolic and elliptic geometries (general) and generalizations (51M10) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10) Chemical graph theory (05C92)

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Cited In (3)

• Hyperbolic analogues of fullerenes on orientable surfaces
• Volume estimates for right-angled hyperbolic polyhedra
• Wiener index and graphs, almost half of whose vertices satisfy Šoltés property

Uses Software

• Fullerene

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