Extending the characteristic polynomial for characterization of C\(_{20}\) fullerene congeners
type: Item
instance of: scholarly article
title: Extending the characteristic polynomial for characterization of C\(_{20}\) fullerene congeners
zbMATH Open document ID: 1395.92191
author: Dan-Marian Joiţa
author: Lorentz Jäntschi
published in: Mathematics
publication date: 2018-07-05T00:00:00Z
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.
Mathematics Subject Classification ID: 92E10
Mathematics Subject Classification ID: 05C90
Mathematics Subject Classification ID: 05C31
zbMATH DE Number: 6898713
zbMATH Keywords: characteristic polynomial (ChP)
zbMATH Keywords: molecular descriptors
zbMATH Keywords: fullerene congeners
zbMATH Keywords: C\(_{20}\) fullerene
zbMATH Keywords: structure-property relationships
Wikidata QID: Q60692769
MaRDI profile type: Publication
full work available at URL: math5040084
OpenAlex ID: W2779919241
cites work: Q4478151
cites work: Self-consistent field, with exchange, for beryllium
cites work: On the theory of the matching polynomial
cites work: Algebraic matching theory
cites work: Counting Matchings of Size k Is $\sharp$ W[1]-Hard
cites work: Graph isomorphism is in the low hierarchy
cites work: Maximum of the characteristic polynomial of random unitary matrices
cites work: On the characteristic polynomial, eigenvectors and determinant of heptadiagonal matrices
cites work: Spektren endlicher Grafen
cites work: THE PROBABLE ERROR OF A MEAN
cites work: Q5785678
DOI: 10.3390/MATH5040084
description: scientific article; zbMATH DE number 6898713