Linear computational QSPR for property elucidation and new chemical synthesis

Abstract

QSPR constitutes one of the major areas within computational chemistry and refers to the process of correlating chemical structure of compounds with their physicochemical properties. To achieve this, it employs a wide range of computational programmes and computer softwares including DRAGON, MATLAB, HYPERCHEM and RECKON. Experimental data are first generated from which models or equations are derived that now help to predict the properties of known or unknown compounds whose properties are hitherto unknown. It is a very useful tool in the search for new compounds with improved physicochemical properties like melting point, boiling point, free energy, activation energy, partition coefficient,
diffusion coefficient and the like.