Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study

Yıl 2019, Cilt: 2 Sayı: 1, 23 - 25, 19.07.2019

İbrahim Nazem Qader Ahmad Mohammad Yousif Hussein Azeez Riyadh Saeed Agid Henar Sleman Hassan Srwa Hashim Mohammed Al-nabawi

Öz

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.

Anahtar Kelimeler

Potassium Acetate, Density function theory (DFT), Molecular orbitals

Teşekkür

The authors would like to thanks Prof. Dr. Niyazi BULUT for his scientific help.

Kaynakça

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