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

Authors : İbrahim NAZEM QADER, Ahmad MOHAMMAD, Yousif Hussein AZEEZ, Riyadh Saeed AGİD, Henar Sleman HASSAN, Srwa Hashim Mohammed ALNABAWİ

Pages : 23-25

View : 15 | Download : 8

Publication Date : 2019-07-19

Article Type : Research Paper

Abstract :Potassium acetate insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(DFT); using Gaussian program. The highest occupied molecular orbital insert ignore into journalissuearticles values(HOMO); and lowest occupied molecular orbital insert ignore into journalissuearticles values(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 insert ignore into journalissuearticles values(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