DFT study of base catalyzed transesterification of tributyrin for biodiesel production

Naila Ghani; Iram Naz; Sadia Noor; Javed Iqbal; Sana Sadaf

doi:10.1117/12.2599942

1 July 2021 DFT study of base catalyzed transesterification of tributyrin for biodiesel production

Naila Ghani, Iram Naz, Sadia Noor, Javed Iqbal, Sana Sadaf

Proceedings Volume 11877, Second iiScience International Conference 2021: Recent Advances in Photonics and Physical Sciences; 1187705 (2021) https://doi.org/10.1117/12.2599942
Event: 2nd iiScience International Conference 2021: Recent Advances in Photonics and Physical Sciences, 2021, Faisalabad, Pakistan

Abstract

Computational chemistry has been proved as a main tool for the mechanistic study of a chemical reaction. Transesterification of triglycerides (TG) has been gained more importance for the formation of biodiesel (BD). In this study, mechanistic detail of base catalyzed transesterification reaction of tributyrin is explored and compared with un-catalyzed transesterification reaction by using density functional theory (DFT) calculations. Results revealed that the formation of adduct (tetrahedral intermediate) in each pathway is rate controlling step and the transesterification of middle (C-2) bond of ester in tributyrin is energetically more favorable with lower energy of activation (1.64 kcal/mol) as compare to peripheral (C-3 and C-1) bonds of ester with 2.27 kcal/mol energy of activation. In addition, presence of alkali catalyst reduced the barrier of energy from 41.43 kcal/mol to 1.61 kcal/mol. Our findings offer reliable basic theoretical data for the understanding of transesterification reaction of tributyrin for BD production.

Citation Download Citation

Naila Ghani, Iram Naz, Sadia Noor, Javed Iqbal, and Sana Sadaf "DFT study of base catalyzed transesterification of tributyrin for biodiesel production", Proc. SPIE 11877, Second iiScience International Conference 2021: Recent Advances in Photonics and Physical Sciences, 1187705 (1 July 2021); https://doi.org/10.1117/12.2599942

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