Year 2019, Volume 2 , Issue 1, Pages 23 - 25 2019-07-19

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

İbrahim NAZEM QADER [1] , Ahmad MOHAMMAD [2] , Yousif Hussein AZEEZ [3] , Riyadh Saeed AGİD [4] , Henar Sleman HASSAN [5] , Srwa Hashim Mohammed AL-NABAWİ [6]


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.

Potassium Acetate, Density function theory (DFT), Molecular orbitals
  • [1] Z.-l. Wang, Z.C. Kang, Functional and smart materials: structural evolution and structure analysis, Springer Science & Business Media, 2012.
  • [2] I.N. Qader, M. Kök, F. Dağdelen, Effect of heat treatment on thermodynamics parameters, crystal and microstructure of (Cu-Al-Ni-Hf) shape memory alloy, Physica B: Condensed Matter, 553 (2019) 1-5.
  • [3] F. Dagdelen, M. Aldalawi, M. Kok, I. Qader, Influence of Ni addition and heat treatment on phase transformation temperatures and microstructures of a ternary CuAlCr alloy, The European Physical Journal Plus, 134 (2019) 66.
  • [4] M. Kök, H.S.A. Zardawi, I.N. Qader, M.S. Kanca, The effects of cobalt elements addition on Ti2Ni phases, thermodynamics parameters, crystal structure and transformation temperature of NiTi shape memory alloys, The European Physical Journal Plus, 134 (2019) 197.
  • [5] F. Dagdelen, M. Kok, I. Qader, Effects of Ta Content on Thermodynamic Properties and Transformation Temperatures of Shape Memory NiTi Alloy, Metals and Materials International, (2019) 1-8.
  • [6] E. Ercan, F. Dagdelen, I. Qader, Effect of tantalum contents on transformation temperatures, thermal behaviors and microstructure of CuAlTa HTSMAs, Journal of Thermal Analysis and Calorimetry, (2019) 1-8.
  • [7] D.M. Rowe, Thermoelectrics handbook: macro to nano, CRC press, 2018.
  • [8] I.N. Qader, M. Omar, Carrier concentration effect and other structure-related parameters on lattice thermal conductivity of Si nanowires, Bulletin of Materials Science, 40 (2017) 599-607.
  • [9] B. Leimkuhler, C. Matthews, Molecular Dynamics, Springer, 2016.
  • [10] M.H. Kebiroglu, C. Orek, N. Bulut, O. Kaygili, S. Keser, T. Ates, Temperature dependent structural and vibrational properties of hydroxyapatite: A theoretical and experimental study, Ceramics International, 43 (2017) 15899-15904.
  • [11] A. Hybl, R.E. Rundle, D.E. Williams, The Crystal and Molecular Structure of the Cyclohexaamylose-Potassium Acetate Complex1, Journal of the American Chemical Society, 87 (1965) 2779-2788.
  • [12] G. Bram, A. Loupy, M. Majdoub, E. Gutierrez, E. Ruiz-Hitzsky, Alkylation of potassium acetate in “dry media” thermal activation in commercial microwave ovens, Tetrahedron, 46 (1990) 5167-5176.
  • [13] R.E. Miller, E.R. Stadtman, Glutamate synthase from Escherichia coli an iron-sulfide flavoprotein, Journal of Biological Chemistry, 247 (1972) 7407-7419.
  • [14] D. Ulmer, Fixation: The key to good tissue preservation, J Int Soc Plastination, 8 (1994) 7-10.
  • [15] P.N. Dyer, R.S. Edayathumangalam, C.L. White, Y. Bao, S. Chakravarthy, U.M. Muthurajan, K. Luger, Reconstitution of nucleosome core particles from recombinant histones and DNA, in: Methods in enzymology, Elsevier, 2003, pp. 23-44.
  • [16] M. Gasgnier, A. Petit, Effects of microwave and heating treatments on the crystallographic properties of a potassium acetate powder, Journal of materials science, 29 (1994) 6479-6484.
  • [17] P. Ferloni, M. Sanesi, P. Franzosini, Phase Transitions in the Alkali C1—n. C4 Alkanoates, Zeitschrift für Naturforschung A, 30 (1975) 1447-1457.
  • [18] T. Jenkins, P. O'Brien, A thermal and Raman investigation of the phase transitions above room temperature in anhydrous potassium acetate, Journal of Physics and Chemistry of Solids, 44 (1983) 565-568.
  • [19] M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. Petersson, Gaussian 09, revision D. 01, in, Gaussian, Inc., Wallingford CT, 2009.
Primary Language en
Subjects Engineering, Chemical
Journal Section Articles
Authors

Author: İbrahim NAZEM QADER (Primary Author)
Institution: University of Raparin
Country: Iraq


Author: Ahmad MOHAMMAD
Institution: Firat University
Country: Turkey


Author: Yousif Hussein AZEEZ
Institution: University of Halabja
Country: Iraq


Author: Riyadh Saeed AGİD
Institution: University of Salahaddin
Country: Iraq


Author: Henar Sleman HASSAN
Institution: University of Raparin
Country: Iraq


Author: Srwa Hashim Mohammed AL-NABAWİ
Institution: University of Garmian
Country: Iraq


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

Application Date : June 18, 2019
Acceptance Date : July 8, 2019
Publication Date : July 19, 2019

Bibtex @research article { jphcfum579319, journal = {Journal of Physical Chemistry and Functional Materials}, issn = {2651-3080}, address = {}, publisher = {Niyazi BULUT}, year = {2019}, volume = {2}, pages = {23 - 25}, doi = {}, title = {Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study}, key = {cite}, author = {NAZEM QADER, İbrahim and MOHAMMAD, Ahmad and AZEEZ, Yousif Hussein and AGİD, Riyadh Saeed and HASSAN, Henar Sleman and AL-NABAWİ, Srwa Hashim Mohammed} }
APA NAZEM QADER, İ , MOHAMMAD, A , AZEEZ, Y , AGİD, R , HASSAN, H , AL-NABAWİ, S . (2019). Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study. Journal of Physical Chemistry and Functional Materials , 2 (1) , 23-25 . Retrieved from https://dergipark.org.tr/en/pub/jphcfum/issue/45047/579319
MLA NAZEM QADER, İ , MOHAMMAD, A , AZEEZ, Y , AGİD, R , HASSAN, H , AL-NABAWİ, S . "Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study". Journal of Physical Chemistry and Functional Materials 2 (2019 ): 23-25 <https://dergipark.org.tr/en/pub/jphcfum/issue/45047/579319>
Chicago NAZEM QADER, İ , MOHAMMAD, A , AZEEZ, Y , AGİD, R , HASSAN, H , AL-NABAWİ, S . "Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study". Journal of Physical Chemistry and Functional Materials 2 (2019 ): 23-25
RIS TY - JOUR T1 - Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study AU - İbrahim NAZEM QADER , Ahmad MOHAMMAD , Yousif Hussein AZEEZ , Riyadh Saeed AGİD , Henar Sleman HASSAN , Srwa Hashim Mohammed AL-NABAWİ Y1 - 2019 PY - 2019 N1 - DO - T2 - Journal of Physical Chemistry and Functional Materials JF - Journal JO - JOR SP - 23 EP - 25 VL - 2 IS - 1 SN - 2651-3080- M3 - UR - Y2 - 2019 ER -
EndNote %0 Journal of Physical Chemistry and Functional Materials Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study %A İbrahim NAZEM QADER , Ahmad MOHAMMAD , Yousif Hussein AZEEZ , Riyadh Saeed AGİD , Henar Sleman HASSAN , Srwa Hashim Mohammed AL-NABAWİ %T Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study %D 2019 %J Journal of Physical Chemistry and Functional Materials %P 2651-3080- %V 2 %N 1 %R %U
ISNAD NAZEM QADER, İbrahim , MOHAMMAD, Ahmad , AZEEZ, Yousif Hussein , AGİD, Riyadh Saeed , HASSAN, Henar Sleman , AL-NABAWİ, Srwa Hashim Mohammed . "Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study". Journal of Physical Chemistry and Functional Materials 2 / 1 (July 2019): 23-25 .
AMA NAZEM QADER İ , MOHAMMAD A , AZEEZ Y , AGİD R , HASSAN H , AL-NABAWİ S . Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study. Journal of Physical Chemistry and Functional Materials. 2019; 2(1): 23-25.
Vancouver NAZEM QADER İ , MOHAMMAD A , AZEEZ Y , AGİD R , HASSAN H , AL-NABAWİ S . Chemical Structural and Vibrational Analysis of Potassium Acetate: A Density Function Theory Study. Journal of Physical Chemistry and Functional Materials. 2019; 2(1): 25-23.