Analysis of Isomerization of Glyceryl Monopentadecanoates by Means of Semi-empirical Molecular Orbital Calculation

Abstract

It is found that isomerization of glyceryl monopentadecanoate occures in ethanol without catalyst. The isomerization has been assessed by using various semi-empirical orbital calculations (i.e., CNDO/2, INDO, MINDO/3, MNDO, AM1 and PM3). Among these calculation methods, those based on the Neglect of Diatomic Differential Overlap (NDDO) approximations have been compared with the experimental results. As a result, the calculated values of the equilibrium composition of 1-monoglyceride and 2-monoglyceride by PM3 are in good agreement with the experimental values in the ethanol solutions.