In:
Journal of Theoretical and Computational Chemistry, World Scientific Pub Co Pte Ltd, Vol. 08, No. 01 ( 2009-02), p. 19-45
Kurzfassung:
A novel index ED m based on ionicity index matrix, improved distance matrix, and branching degree matrix is used to describe the structural information of the molecule and realizes unique characterization of the molecular structures. The quantitative structure–property relationship (QSPR) models, with correlation coefficients (R) in the range of 0.99–1.00 for standard enthalpy of formation ([Formula: see text]), standard entropy ([Formula: see text] ), molar volume (V m ), and molar refraction (R m ) of alkanes, alkenes, and alkynes, are subsequently developed using the index ED m . The leave-one-out (LOO) method and random sampling prediction (RSP) method demonstrate the models to be statistically significant and reliable. Compared with other published topological descriptors, the index ED m has many advantages such as zero degeneracy, better simulation, and so on. Furthermore, the models of solubility and octanol–water partition coefficient are built with satisfied results, which further manifests the superiority and wide application of this index.
Materialart:
Online-Ressource
ISSN:
0219-6336
,
1793-6888
DOI:
10.1142/S0219633609004447
Sprache:
Englisch
Verlag:
World Scientific Pub Co Pte Ltd
Publikationsdatum:
2009
