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Letters in Organic Chemistry

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ISSN (Print): 1570-1786
ISSN (Online): 1875-6255

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Research Article

DFT Study of the Possible Reaction Path for Radical Promoted Esterification Mechanism of Free Fatty Acids of Soapnut Oil for the Production of Biodiesel

Author(s): Naila Ghani, Naveen Kosar, Sana Sadaf*, Tariq Mahmood, Muhammad Khalid, Khurshid Ayub*, Javed Iqbal* and Sadia Noor

Volume 19, Issue 11, 2022

Published on: 02 June, 2022

Page: [1023 - 1033] Pages: 11

DOI: 10.2174/1570178619666220406045819

Price: $65

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Abstract

Esterification of higher free fatty acids content by using a photo-catalyst has recently been proved as the most efficient method for the pretreatment of non-edible oil to synthesize biodiesel.

Methods: In the current study, mechanistic details of photo-catalyzed esterification reaction for four different fatty acids through density functional theory (DFT) calculations are explored and compared with un-catalyzed esterification reaction.

Results: Revealed that the presence of photo-catalyst lowers the activation barrier and the structure of fatty acid has no significant effect on its reactivity. Thermodynamic data also revealed that the presence of photo-catalyst lowered the activation energy from 51.67 kcal/mol to 0.7495 kcal/mol. Furthermore, Gibbs free energy changes (ΔrGm Ø) and molar enthalpy changes (ΔrHm Ø) of the photo-catalyzed esterification reaction are negative, indicating that it is a spontaneous exothermic reaction. On the other hand, free fatty acids esterification in the absence of a catalyst is a kinetically unfavorable process with positive values of ΔrGm Ø and ΔrHm Ø.

Conclusion: Our findings theoretically clarify the mechanism of the photo-catalyzed esterification reaction of FFA present in non-edible oil, which facilitates the process of biodiesel production.

Keywords: Esterification, density functional theory (DFT), reaction mechanism, soaf nut, biodiesel, photocatalyst.

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