Correlations between topological features and physicochemical properties of molecules

Jain, D. V. S. ; Singh, Sukhbir ; Gombar, Vijay (1984) Correlations between topological features and physicochemical properties of molecules Proceedings of the Indian Academy of Sciences - Chemical Sciences, 93 (6). pp. 927-945. ISSN 0253-4134

[img]
Preview
PDF - Publisher Version
3MB

Official URL: http://www.ias.ac.in/j_archive/chemsci/93/7/927-94...

Related URL: http://dx.doi.org/10.1007/BF02840338

Abstract

The article reviews in brief, thede novo group additivity approach and, at length, the different topological approaches to obtain predictive and internally consistent correlations between various properties and structural features of molecules. The stress has mainly been on the molecular connectivity method. A new rational scheme for nomenclature of connectivity indices of different orders and types is introduced. The concept of the perturbation connectivity parameter developed by us recently has been applied to obtain correlations for molar refraction, boiling point, molar volume, heat of atomisation, heat of combustion, heat of vaporisation, magnetic susceptibility and critical constants of alkanes, alcohols and alkylbenzenes. A comparative study of various approaches reveals that the present perturbation topological approach has an edge over other similar methods.

Item Type:Article
Source:Copyright of this article belongs to Indian Academy of Sciences.
Keywords:Connectivity Indices; Topological Parameters; Topology-property Correlations; Alcohols; Alkylbenzenes; Physicochemical Properties
ID Code:12947
Deposited On:11 Nov 2010 08:21
Last Modified:16 May 2016 22:11

Repository Staff Only: item control page