Rashad, A., Mahmoud, M., El-desawy, M. (2021). FTIR and UV spectroscopic analysis of sparfloxacin combined with theoretical study based on DFT calculations. test, 54(1), 51-65. doi: 10.21608/ajnsa.2020.25609.1335
Ahmed Mohamed Rashad; Mamoun Sarhan Mahmoud; mohamed El-desawy. "FTIR and UV spectroscopic analysis of sparfloxacin combined with theoretical study based on DFT calculations". test, 54, 1, 2021, 51-65. doi: 10.21608/ajnsa.2020.25609.1335
Rashad, A., Mahmoud, M., El-desawy, M. (2021). 'FTIR and UV spectroscopic analysis of sparfloxacin combined with theoretical study based on DFT calculations', test, 54(1), pp. 51-65. doi: 10.21608/ajnsa.2020.25609.1335
Rashad, A., Mahmoud, M., El-desawy, M. FTIR and UV spectroscopic analysis of sparfloxacin combined with theoretical study based on DFT calculations. test, 2021; 54(1): 51-65. doi: 10.21608/ajnsa.2020.25609.1335

FTIR and UV spectroscopic analysis of sparfloxacin combined with theoretical study based on DFT calculations

Arab Journal of Nuclear Sciences and Applications
Article 5, Volume 54, Issue 1, January 2021, Pages 51-65    PDF (1.12 M)
Document Type: Original Article
DOI: 10.21608/ajnsa.2020.25609.1335
Authors
Ahmed Mohamed Rashad1; Mamoun Sarhan Mahmoud* 2; mohamed El-desawy3
1Central laboratory for Elemental and Isotopic Analysis, Nuclear Research Center, Atomic Energy Authority, p.O.Box, 13759, About Zabal, Egypt.
2Atomic and molecular physics unit Experimental Physics Department; Nuclear Research Centre; Egyptian Atomic Energy Authority 13759, Cairo, Egypt.
3Molecular and atomic physics unit., Experimental Nuclear Physics Dept., Nuclear Research Centre, Egyptian Atomic Energy Authority, Inshas, Cairo, Egypt
Abstract
Abstract
Sparfloxacin is analyzed using FTIR and UV-Vis spectrometers; theoretically the structure is geometry optimized using density functional theoretical approach with method of calculation. After optimization, the vibrational frequencies are calculated. An acceptable match is observed between the measured and the calculated data. Electron density of the molecule is studied by using natural bond orbital (NBO) methodEnergy difference is calculated and found equal 4.314 eV this is difference in energy between the high occupied molecular orbitals (HOMO) and (lowest unoccupied molecular orbitals) LUMO energies. This value explains the interaction between the charging transfer and the structure that affects the biological behavior. The electrostatic potential map (MEP) of the molecule shows that the molecular sites having negative potential (the sites of oxygen, nitrogen and fluorine atoms) together with the sites having positive potential specifically on hydrogen atomsThe UV-VIS analyses of Sparfloxacin had undertaken and results confirmed the charge moving to molecule.
Keywords
FTIR; UV; DFT calculations; Sparfloxacin
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