Potassium acetate (C2H3KO2) is an
essential macromineral for the human body and it is been used in many areas due to its stellar
properties. In this study,
C2H3KO2 was optimized
by applying the density functional
theory (DFT) using Gaussian program. The highest occupied molecular orbital
(HOMO) and lowest occupied molecular orbital (LUMO) were plotted. Also, based
on the obtained results, the band gap energy was calculated. In addition, the
obtained FTIR was compared with its corresponding experimental result. Beside,
ultraviolet to visible spectroscopy for the (C2H3KO2)
molecule was illustrated. Other theoretical calculations were made and results
were plausible when compared with experimental data.
The authors would like to thanks Prof. Dr. Niyazi BULUT for his scientific help.
Primary Language | English |
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Subjects | Chemical Engineering |
Journal Section | Articles |
Authors | |
Publication Date | July 19, 2019 |
Submission Date | June 18, 2019 |
Acceptance Date | July 8, 2019 |
Published in Issue | Year 2019 Volume: 2 Issue: 1 |
© 2018 Journal of Physical Chemistry and Functional Materials (JPCFM). All rights reserved.
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