Conformational analysis and dipole moments of dimethyl esters of some simple dicarboxylic acids. A Monte Carlo study

Abstract

The Monte Carlo method is applied to the study of the dimethyl esters of a series of dicarboxylic acids, CH 3 OOC(CH 2 ) n COOCH 3 (n=1-10), in order to overcome the difficulties round in obtaining agreement between rotational isomeric-state approximation calculations and the measured dipole moments or these molecules. In spite or the improvement due to the direct application of the Monte Carlo method, a good agreement is only achieved after introducing a modification on the conformational energy function used in the simulations