DFT study of alkaline-catalyzed methanolysis of pentylic acid triglyceride: Gas phase and solvent effects

- Biodiesel production by using the pentylic acid triacylglyceride as a model compound.
- Molecular mechanism for the base-catalyzed transesterification based on DFT results.
- Formation of the intermediate adduct as the rate determining step of transesterification.
- The MG → GL step is the most exergonic reaction compared to DG → MG and TG → DG steps.
- The overall reaction gives a highly exergonic process with −20 kcal mol−1 as the free energy.