A Novel Molecular Descriptor Derived from Weighted Line Graph
Chandana
Adhikari
Sambalpur University
author
Bijay
Mishra
School of Chemistry, Sambalpur University,
Jyoti Vihar - 768019
author
text
article
2019
eng
The Bertz indices, derived by counting the number of connecting edges of line graphs of a molecule were used in deriving the QSPR models for the physicochemical properties of alkanes. The inability of these indices to identify the hetero centre in a chemical compound restricted their applications to hydrocarbons only. In the present work, a novel molecular descriptor has been derived from the weighted line graph of the molecular structure and applied in correlating the physicochemical properties of alkane isomers with these descriptors. A weight is tagged at the vertex of the line graph, which consequently modifies the weight of the edge. These descriptors were found to classify the alkane isomers and served well in deriving the QSPR models for various physicochemical properties. The mathematical calculations include the quantitative treatment on the role of substituents (alkyl) in governing the properties under study of the alkane isomers. Further, the use of weighted line graph in the enumeration of the topological index opens up a new vista on application to heteroatomic systems.
Iranian Journal of Mathematical Chemistry
University of Kashan
2228-6489
10
v.
3
no.
2019
195
207
http://ijmc.kashanu.ac.ir/article_93370_38c74963a18d68c1715935357d789545.pdf
dx.doi.org/10.22052/ijmc.2017.84168.1287