Journal of Physical Chemistry and Functional Materials

Yazarlar: İbrahim NAZEM QADER, Ahmad MOHAMMAD, Yousif Hussein AZEEZ, Riyadh Saeed AGİD, Henar Sleman HASSAN, Srwa Hashim Mohammed AL-NABAWİ

Konular:Mühendislik, Kimya

Anahtar Kelimeler:Potassium Acetate,Density function theory (DFT),Molecular orbitals

Özet: 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.

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