Structural Analysis of Methyl Palmitate: DFT Insight
Keywords:
DFT, Biodiesel, Ester, StructureAbstract
The computational quantum chemistry has been used for phenomena investigation on the molecular structure of the organic molecule. In this study, I used the density functional method for the study of molecular structure of methyl almitate. All DFT calculations were calculated using hybrid function B3LYP at 6-31G* level. It was found that the molecular geometry of methyl palmitate is linear and has an energy gap of 7.7363 eV. Methyl palmitate absorption is in the UV C wavelength region and the electronic excitation of methyl palmitate contributes to the π to π* interaction.
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