Version 1
: Received: 12 June 2019 / Approved: 13 June 2019 / Online: 13 June 2019 (09:37:39 CEST)
How to cite:
Srinivasan, G.R.; Shankar, V.; Jambulingam, R. Molecular Study on Dominant Fatty Acid Esters Characterized from Waste Beef Tallow Biodiesel – A Quantum Computational Approach. Preprints2019, 2019060118. https://doi.org/10.20944/preprints201906.0118.v1
Srinivasan, G.R.; Shankar, V.; Jambulingam, R. Molecular Study on Dominant Fatty Acid Esters Characterized from Waste Beef Tallow Biodiesel – A Quantum Computational Approach. Preprints 2019, 2019060118. https://doi.org/10.20944/preprints201906.0118.v1
Srinivasan, G.R.; Shankar, V.; Jambulingam, R. Molecular Study on Dominant Fatty Acid Esters Characterized from Waste Beef Tallow Biodiesel – A Quantum Computational Approach. Preprints2019, 2019060118. https://doi.org/10.20944/preprints201906.0118.v1
APA Style
Srinivasan, G.R., Shankar, V., & Jambulingam, R. (2019). Molecular Study on Dominant Fatty Acid Esters Characterized from Waste Beef Tallow Biodiesel – A Quantum Computational Approach. Preprints. https://doi.org/10.20944/preprints201906.0118.v1
Chicago/Turabian Style
Srinivasan, G.R., Vijayalakshmi Shankar and Ranjitha Jambulingam. 2019 "Molecular Study on Dominant Fatty Acid Esters Characterized from Waste Beef Tallow Biodiesel – A Quantum Computational Approach" Preprints. https://doi.org/10.20944/preprints201906.0118.v1
Abstract
This study deals with computational analysis of dominant fatty acid ethyl esters characterized from the biodiesel produced from waste beef tallow by means of KOH catalyzed ethanol based transesterification. Ethyl palmitate, Ethyl Oleate, Ethyl Stearate and Ethyl Myristate were identified as dominant fatty acid esters and were computed for molecular analysis in Gaussian 09 software using Density Functional Theory (B3LYP method) with 6-31G* as basis set. Geometric parameters were in accordance with existing experimental values and population analysis exhibited negative charge for oxygen atoms, both positive & negative charge for carbon atoms in all ester molecules. The molecular dipole moment was higher for unsaturated ester molecule and quadruple moment proposed electronic dislocation in X+Y direction. Also, energy gap decreased slightly with increasing carbon chain but reduced drastically with increase in unsaturation. Electrostatic potential mapping displayed negative electrostatic potential for oxygen atoms in ester linkage of all ester molecules.
Chemistry and Materials Science, Theoretical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
