Structural Analysis of Methyl Palmitate: DFT Insight

Penulis

  • Fernando Nainggolan Politeknik Teknologi Kimia Industri Medan

DOI:

https://doi.org/10.68115/reprokimia.v1i1.7

Kata Kunci:

DFT, Biodiesel, Ester, Structure

Abstrak

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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Unduhan

Diterbitkan

2022-06-20

Cara Mengutip

Nainggolan, F. (2022). Structural Analysis of Methyl Palmitate: DFT Insight. Jurnal Rekayasa, Teknologi Proses Dan Sains Kimia (REPROKIMIA), 1(1), 33–41. https://doi.org/10.68115/reprokimia.v1i1.7

Terbitan

Vol 1 No 1 (2022): Jurnal Rekayasa, Teknologi Proses dan Sains Kimia

Bagian

Volume 1 No 1 Tahun 2022

Lisensi

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