Computational analysis of triglyceride molecule involving in transesterification reaction

Abstract

This present study deals with the quantum computational analysis of palmitic-oleic-stearic acid based triglyceride molecule available in waste animal fat, which involves in transesterification reaction during biodiesel production. From stereospecific analysis, stearic acid, oleic acid and palmitic acid, and were found at SN1, SN2 and SN3 positions respectively. The proposed triglyceride model was developed using Gaussian 09 and computational analyses were carried out using Density functional theory (DFT) method. Based on geometric optimization, the average bond length between C-C bond, C=C bond, C-H bond, C-O bond and C=O bond was measured as 1.53Å, 1.33Å, 1.09Å, 1.43Å and 1.23Å respectively. Average dipole moment of the triglyceride molecule was measured as 1.3010 Debye while electronic dislocation was noted in X+Z direction. In addition, the overall molecular energy was found to be - 2522.7425 a.u. and optimization energy as -58.95 kJ/mol. Also, vibrational frequencies were analysed using the IR spectrum whereas electrostatic potential were mapped for the triglyceride molecule.