Extending the characteristic polynomial for characterization of C₂₀ fullerene congeners

DOI10.3390/MATH5040084MaRDI QIDQ1649082zbMATH OpenOpenAlexWikidataFDO

Authors Dan-Marian Joiţa, Lorentz Jäntschi

Publication date 5 July 2018

Published in Mathematics (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.3390/math5040084

zbMATH Keywords

C\(_{20}\) fullerenecharacteristic polynomial (ChP)fullerene congenersmolecular descriptorsstructure-property relationships

Mathematics Subject Classification ID

Graph polynomials (05C31) Applications of graph theory (05C90) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Review text

Summary: The characteristic polynomial (ChP) has found its use in the characterization of chemical compounds since Hückel's method of molecular orbitals. In order to discriminate the atoms of different elements and different bonds, an extension of the classical definition is required. The extending characteristic polynomial (EChP) family of structural descriptors is introduced in this article. Distinguishable atoms and bonds in the context of chemical structures are considered in the creation of the family of descriptors. The extension finds its uses in problems requiring discrimination among same-patterned graph representations of molecules as well as in problems involving relations between the structure and the properties of chemical compounds. The ability of the EChP to explain two properties, namely, area and volume, is analyzed on a sample of \(C_{20}\) fullerene congeners. The results have shown that the EChP-selected descriptors well explain the properties.

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(3)

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