@article{article_579319, title={Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study}, journal={Journal of Physical Chemistry and Functional Materials}, volume={2}, pages={23–25}, year={2019}, author={Nazem Qader, İbrahim and Mohammad, Ahmad and Azeez, Yousif Hussein and Agid, Riyadh Saeed and Hassan, Henar Sleman and Al-nabawi, Srwa Hashim Mohammed}, keywords={Potassium Acetate,Density function theory (DFT),Molecular orbitals}, abstract={<p class="MsoNormal" style="margin-top:6pt;line-height:200%;"> <span style="line-height:200%;">Potassium acetate (C <sub>2 </sub>H <sub>3 </sub>KO <sub>2 </sub>) is an
essential macromineral for the human body </span> <span style="line-height:200%;">and it is been used in many areas due to its stellar
properties. </span> <span style="line-height:200%;"> In this study,
C <sub>2 </sub>H <sub>3 </sub>KO <sub>2 </sub> 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 <sub>2 </sub>H <sub>3 </sub>KO <sub>2 </sub>)
molecule was illustrated. Other theoretical calculations were made and results
were plausible when compared with experimental data. </span> </p> <p> </p>}, number={1}, publisher={Niyazi BULUT}