- Journal of Physical Chemistry and Functional Materials
- Vol: 2 Issue: 1
- Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study
Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study
Authors : Ibrahim Nazem Qader, Ahmad Mohammad, Yousif Hussein Azeez, Riyadh Saeed Agid, Henar Sleman Hassan, Srwa Hashim Mohammed Al-nabawi
Pages : 23-25
View : 10 | Download : 5
Publication Date : 2019-07-19
Article Type : Research
Abstract :Potassium acetate (C 2 H 3 KO 2 ) is an essential macromineral for the human body and it is been used in many areas due to its stellar properties. In this study, C 2 H 3 KO 2 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 (C 2 H 3 KO 2 ) molecule was illustrated. Other theoretical calculations were made and results were plausible when compared with experimental data.Keywords : Potassium Acetate, Density function theory (DFT), Molecular orbitals