TY - JOUR
ID - 93370
TI - A Novel Molecular Descriptor Derived from Weighted Line Graph
JO - Iranian Journal of Mathematical Chemistry
JA - IJMC
LA - en
SN - 2228-6489
AU - Adhikari, Chandana
AU - Mishra, Bijay Kumar
AD - Sambalpur University
AD - School of Chemistry, Sambalpur University,
Jyoti Vihar - 768019
Y1 - 2019
PY - 2019
VL - 10
IS - 3
SP - 195
EP - 207
KW - Weighted line graph
KW - molecular descriptor
KW - Physicochemical properties
DO - 10.22052/ijmc.2017.84168.1287
N2 - 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.
UR - http://ijmc.kashanu.ac.ir/article_93370.html
L1 - http://ijmc.kashanu.ac.ir/article_93370_38c74963a18d68c1715935357d789545.pdf
ER -