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Mathematics 2017, 5(4), 84; https://doi.org/10.3390/math5040084

Extending the Characteristic Polynomial for Characterization of C20 Fullerene Congeners

1
Doctoral School of Chemistry, Babes-Bolyai University, 400028 Cluj, Romania
2
Department of Physics and Chemistry, Technical University of Cluj-Napoca, 400641 Cluj, Romania
*
Author to whom correspondence should be addressed.
Received: 28 November 2017 / Revised: 28 November 2017 / Accepted: 13 December 2017 / Published: 19 December 2017
(This article belongs to the Special Issue Applied and Computational Statistics)
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Abstract

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 C20 fullerene congeners. The results have shown that the EChP-selected descriptors well explain the properties. View Full-Text
Keywords: characteristic polynomial (ChP); molecular descriptors; fullerene congeners; C20 fullerene; structure–property relationships characteristic polynomial (ChP); molecular descriptors; fullerene congeners; C20 fullerene; structure–property relationships
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Joiţa, D.-M.; Jäntschi, L. Extending the Characteristic Polynomial for Characterization of C20 Fullerene Congeners. Mathematics 2017, 5, 84.

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