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Year 2022, Volume: 5 Issue: 1, 69 - 83, 09.07.2022
https://doi.org/10.54565/jphcfum.1092855

Abstract

References

  • References [1] X.-S. Huang, L.-S. Wang, Y. Yin, W.-M. Li, M. Duan, W. Ran, et al., "Synthesis, Characterization and Bioactivity Research of a Derivative of Secnidazole: 1-(2-Chloropropyl)-2-methyl-5-nitro-1 H-imidazole," Journal of Chemical Crystallography, vol. 41, pp. 1360-1364, 2011.
  • [2] S. Khan, M. Haseeb, M. H. Baig, P. S. Bagga, H. Siddiqui, M. Kamal, et al., "Improved efficiency and stability of secnidazole–An ideal delivery system," Saudi journal of biological sciences, vol. 22, pp. 42-49, 2015.
  • [3] A. B. Rivera, R. G. Hernández, H. N. de Armas, D. M. C. Elizástegi, and M. V. Losada, "Physico-chemical and solid-state characterization of secnidazole," Il Farmaco, vol. 55, pp. 700-707, 2000.
  • [4] M. Bakshi and S. Singh, "Establishment of inherent stability of secnidazole and development of a validated stability-indicating HPLC assay method," JOURNAL OF PHARMACY AND PHARMACOLOGY, vol. 55, pp. 16-16, 2003.
  • [5] T. Saffaj, M. Charrouf, A. Abourriche, Y. Aboud, A. Bennamara, and M. Berrada, "Spectrophotometric determination of metronidazole and secnidazole in pharmaceutical preparations based on the formation of dyes," Dyes and pigments, vol. 70, pp. 259-262, 2006.
  • [6] H. Novoa, R. González, A. Dago, R. Pomés, and N. Li, "Estructura cristalina del (hidroxi-2-propil)-1-metil-2-nitro-5-imidazol hemi-hidratado," ReV. CENIC Ciencias Quim, vol. 28, p. 89, 1997.
  • [7] E. Li-Chan, J. M. Chalmers, and P. R. Griffiths, Applications of vibrational spectroscopy in food science: John Wiley & Sons, 2010.
  • [8] S. Mishra, D. Chaturvedi, P. Tandon, V. Gupta, A. Ayala, S. Honorato, et al., "Molecular structure and vibrational spectroscopic investigation of secnidazole using density functional theory," The Journal of Physical Chemistry A, vol. 113, pp. 273-281, 2009.
  • [9] B. P. Bezerra, J. C. Fonseca, Y. S. de Oliveira, M. S. A. de Santana, K. F. Silva, B. S. Araújo, et al., "Phase transitions in secnidazole: Thermal stability and polymorphism studied by X-ray powder diffraction, thermal analysis and vibrational spectroscopy," Vibrational Spectroscopy, vol. 86, pp. 90-96, 2016.
  • [10] P. Lakshmi Praveen and D. Ojha, "Substituent and solvent effects on UV‐visible absorption spectra of liquid crystalline disubstituted biphenylcyclohexane derivatives–a computational approach," Crystal Research and Technology, vol. 47, pp. 91-100, 2012.
  • [11] M. F. Khan, R. B. Rashid, M. A. Hossain, and M. A. Rashid, "Computational study of solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular properties of Betulin, a constituent of Corypha taliera (Roxb.)," Dhaka University Journal of Pharmaceutical Sciences, vol. 16, pp. 1-9, 2017.
  • [12] M. Targema, N. O. Obi-Egbedi, and M. D. Adeoye, "Molecular structure and solvent effects on the dipole moments and polarizabilities of some aniline derivatives," Computational and Theoretical Chemistry, vol. 1012, pp. 47-53, 2013.
  • [13] A. HSSAİN, "Serotonin: Structural Characterization and Determination of The Band Gap Energy," Journal of Physical Chemistry and Functional Materials, vol. 2, pp. 54-58. [14] A. Jayaprakash, V. Arjunan, S. P. Jose, and S. Mohan, "Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods," Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 83, pp. 411-419, 2011.
  • [15] L. A. OMER and R. O. ANWER, "Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09," Journal of Physical Chemistry and Functional Materials, vol. 3, pp. 48-58, 2020.
  • [16] L. AHMED and O. Rebaz, "A theoretical study on Dopamine molecule," Journal of Physical Chemistry and Functional Materials, vol. 2, pp. 66-72, 2019.
  • [17] A. V. Marenich, C. J. Cramer, and D. G. Truhlar, "Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions," The Journal of Physical Chemistry B, vol. 113, pp. 6378-6396, 2009.
  • [18] M. F. Khan, R. Rashid, M. M. Rahman, M. Al Faruk, M. M. RAHMAN, and M. A. RASHID, "Effects of solvent polarity on solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular reactivity of aspirin," Int. J. Pharm. Pharm. Sci, vol. 9, pp. 217-221, 2017.
  • [19] M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, et al., "Gaussian 09, Revision D. 01, 2009, Gaussian," Inc., Wallingford CT, 2009.
  • [20] M. F. Khan, R. B. Rashid, M. Y. Mian, M. S. Rahman, and M. A. Rashid, "Effects of Solvent Polarity on Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Metronidazole," Bangladesh Pharmaceutical Journal, vol. 19, pp. 9-14, 2016.
  • [21] P. Politzer and J. S. Murray, "The fundamental nature and role of the electrostatic potential in atoms and molecules," Theoretical Chemistry Accounts, vol. 108, pp. 134-142, 2002.
  • [22] M. M. Borah and T. G. Devi, "Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory," Journal of Molecular Structure, vol. 1161, pp. 464-476, 2018.
  • [23] M. M. Borah and T. G. Devi, "The vibrational spectroscopic studies and molecular property analysis of l-Phenylalanine using quantum chemical method," Journal of Molecular Structure, vol. 1136, pp. 182-195, 2017.
  • [24] K. Fukui, "The role of frontier orbitals in chemical reactions (Nobel Lecture)," Angewandte Chemie International Edition in English, vol. 21, pp. 801-809, 1982. [25] J. M. Seminario, Recent developments and applications of modern density functional theory: Elsevier, 1996.
  • [26] A. D. Becke, "A new mixing of Hartree–Fock and local density‐functional theories," The Journal of chemical physics, vol. 98, pp. 1372-1377, 1993.
  • [27] N. Poad, S. Ngah Demon, M. Yahya, and N. Bidin, "Optical characteristics of ITO/NTCDA film for defence technology application," Int. J. Curr. Res. Sci. Eng. Technol, vol. 1, p. 262, 2018. [28] A. H. Hssain, B. Gündüz, A. Majid, and N. Bulut, "NTCDA Compounds of Optoelectronic Interest: Theoretical Insights and Experimental Investigation," Chemical Physics Letters, p. 138918, 2021. [29] N. Colthup, "Daly LH, and Wiberley, S," E.," Introduction to Infrared'and Raman Spectroscopy," Academic Press Inc., New York. N. Y, pp. 306-307, 1964.
  • [30] L. Bellamy, "The infrared spectra of complex molecules 3 Wiley New York," Search Google Scholar Export Citation, 1975.
  • [31] B. H. Stuart, Infrared spectroscopy: fundamentals and applications: John Wiley & Sons, 2004. [32] S. Miertuš, E. Scrocco, and J. Tomasi, "Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects," Chemical Physics, vol. 55, pp. 117-129, 1981.
  • [33] M. Cossi, N. Rega, G. Scalmani, and V. Barone, "Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model," Journal of computational chemistry, vol. 24, pp. 669-681, 2003.
  • [34] A. Abbas, S. Bahceli, H. Gökce, M. Bolte, S. Hussain, and M. K. Rauf, "Crystallographic structure and quantum chemical computations of 1-(3, 4-dimethylphenyl)-3-phenyl-5-(4-methoxyphenyl)-2-pyrazoline," Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 116, pp. 599-609, 2013.
  • [35] H. Gökce, O. Akyildirim, S. Bahçeli, H. Yüksek, and Ö. G. Kol, "The 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy) benzylidenamino]-4, 5-dihydro-1H-1, 2, 4-triazol-5-one molecule investigated by a joint spectroscopic and quantum chemical calculations," Journal of Molecular Structure, vol. 1056, pp. 273-284, 2014.
  • [36] T. Shimada, S. Hotta, and H. Yanagi, "Energy-transferred photoluminescence from thiophene/phenylene oligomer thin films," Journal of luminescence, vol. 128, pp. 457-461, 2008. [37] C. Orek, B. Gündüz, O. Kaygili, and N. Bulut, "Electronic, optical, and spectroscopic analysis of TBADN organic semiconductor: Experiment and theory," Chemical Physics Letters, vol. 678, pp. 130-138, 2017.
  • [38] M. Targema, N. O. Obi-Egbedi, M. D. J. C. Adeoye, and t. Chemistry, "Molecular structure and solvent effects on the dipole moments and polarizabilities of some aniline derivatives," vol. 1012, pp. 47-53, 2013.
  • [39] D. J. P. R. Kleinman, "Nonlinear dielectric polarization in optical media," vol. 126, p. 1977, 1962.
  • [40] P. K. Chattaraj, B. Maiti, and U. Sarkar, "Philicity: a unified treatment of chemical reactivity and selectivity," The Journal of Physical Chemistry A, vol. 107, pp. 4973-4975, 2003.
  • [41] R. G. Parr, L. v. Szentpaly, and S. J. J. o. t. A. C. S. Liu, "Electrophilicity index," vol. 121, pp. 1922-1924, 1999.
  • [42] R. Parthasarathi, J. Padmanabhan, V. Subramanian, U. Sarkar, B. Maiti, and P. Chattaraj, "Toxicity analysis of benzidine through chemical reactivity and selectivity profiles: a DFT approach," Internet Electronic Journal of Molecular Design, vol. 2, pp. 798-813, 2003.

DFT modelling studies of spectroscopic properties and Medium Effects on Molecular Reactivity of Secnidazole in different solvents

Year 2022, Volume: 5 Issue: 1, 69 - 83, 09.07.2022
https://doi.org/10.54565/jphcfum.1092855

Abstract

The spectroscopic and optoelectronic investigations of (hydroxyl-2-propyl)-1-methyl-2-nitro-5-imidazole (secnidazole, C_7 H_11 N_3 O_3) molecule were performed using C13 and H1 NMR chemical shifts, FT-IR spectroscopies. Molecular geometric optimizations, HOMO-LUMO properties and molecular electrostatic potential (MPE) were studied using B3LYP functional in DFT method at the cc-pVDZ basis set. UV-Vis spectra of the titled molecule in several solvents (water, dimethyl sulfoxide (DMSO), nitromethane, acetone, and tetrahydrofuran (THF) were investigated theoretically with the aforementioned model method. The solvents have an effective role in the optoelectronic properties of the secnidazole molecule. From non-polar to polar solvents, the (HOMO and LUMO) bandgap energy of secnidazole was found to be decreased except THF solvent. Furthermore, the research aims at investigating the medium effects on solvation free energy, polarizability, dipole moment, first-order hyper-polarizability as well as several molecular properties such as chemical potential, electronegativity, chemical hardness and softness, electrophilicity index of secnidazole (SNZ). The aforementioned method and basis set was used for all kinds of computations in the gas phase and solution. The Solvation Model on Density (SMD) was applied to the aforementioned solvent systems to calculate the solvent polarity effect on dipole moment, free energy, and molecular properties of the (SNZ) molecule. The free energies have gradually increased with a decrease in the solvent dielectric constant i.e. as solvent polarity decreases, the solvation energy increases. From polar to non-polar solvents, the dipole moment of secnidazole was found to be decreased. In various solvents, the dipole moment of secnidazole was greater than that of the gas phase. With the decrease of the solvent dielectric constant, the first-order hyperpolarizability and polarizability have also been decreased. Besides, electronegativity, the chemical potential, and electrophilicity index were decreased continuously from polar to non-polar solvent, except in THF. Secnidazole’s electronegativity, chemical potential, and electrophilicity index were higher in THF than in acetone. However, with increasing solvent polarity, chemical hardness decreased and the inverse relationship was noticed in the case of chemical softness. The obtaining results in this computational investigation may lead to a better understanding of the stability and reactivity of secnidazole and will be helpful for the use of the title compound as reaction intermediates and pharmaceuticals.

References

  • References [1] X.-S. Huang, L.-S. Wang, Y. Yin, W.-M. Li, M. Duan, W. Ran, et al., "Synthesis, Characterization and Bioactivity Research of a Derivative of Secnidazole: 1-(2-Chloropropyl)-2-methyl-5-nitro-1 H-imidazole," Journal of Chemical Crystallography, vol. 41, pp. 1360-1364, 2011.
  • [2] S. Khan, M. Haseeb, M. H. Baig, P. S. Bagga, H. Siddiqui, M. Kamal, et al., "Improved efficiency and stability of secnidazole–An ideal delivery system," Saudi journal of biological sciences, vol. 22, pp. 42-49, 2015.
  • [3] A. B. Rivera, R. G. Hernández, H. N. de Armas, D. M. C. Elizástegi, and M. V. Losada, "Physico-chemical and solid-state characterization of secnidazole," Il Farmaco, vol. 55, pp. 700-707, 2000.
  • [4] M. Bakshi and S. Singh, "Establishment of inherent stability of secnidazole and development of a validated stability-indicating HPLC assay method," JOURNAL OF PHARMACY AND PHARMACOLOGY, vol. 55, pp. 16-16, 2003.
  • [5] T. Saffaj, M. Charrouf, A. Abourriche, Y. Aboud, A. Bennamara, and M. Berrada, "Spectrophotometric determination of metronidazole and secnidazole in pharmaceutical preparations based on the formation of dyes," Dyes and pigments, vol. 70, pp. 259-262, 2006.
  • [6] H. Novoa, R. González, A. Dago, R. Pomés, and N. Li, "Estructura cristalina del (hidroxi-2-propil)-1-metil-2-nitro-5-imidazol hemi-hidratado," ReV. CENIC Ciencias Quim, vol. 28, p. 89, 1997.
  • [7] E. Li-Chan, J. M. Chalmers, and P. R. Griffiths, Applications of vibrational spectroscopy in food science: John Wiley & Sons, 2010.
  • [8] S. Mishra, D. Chaturvedi, P. Tandon, V. Gupta, A. Ayala, S. Honorato, et al., "Molecular structure and vibrational spectroscopic investigation of secnidazole using density functional theory," The Journal of Physical Chemistry A, vol. 113, pp. 273-281, 2009.
  • [9] B. P. Bezerra, J. C. Fonseca, Y. S. de Oliveira, M. S. A. de Santana, K. F. Silva, B. S. Araújo, et al., "Phase transitions in secnidazole: Thermal stability and polymorphism studied by X-ray powder diffraction, thermal analysis and vibrational spectroscopy," Vibrational Spectroscopy, vol. 86, pp. 90-96, 2016.
  • [10] P. Lakshmi Praveen and D. Ojha, "Substituent and solvent effects on UV‐visible absorption spectra of liquid crystalline disubstituted biphenylcyclohexane derivatives–a computational approach," Crystal Research and Technology, vol. 47, pp. 91-100, 2012.
  • [11] M. F. Khan, R. B. Rashid, M. A. Hossain, and M. A. Rashid, "Computational study of solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular properties of Betulin, a constituent of Corypha taliera (Roxb.)," Dhaka University Journal of Pharmaceutical Sciences, vol. 16, pp. 1-9, 2017.
  • [12] M. Targema, N. O. Obi-Egbedi, and M. D. Adeoye, "Molecular structure and solvent effects on the dipole moments and polarizabilities of some aniline derivatives," Computational and Theoretical Chemistry, vol. 1012, pp. 47-53, 2013.
  • [13] A. HSSAİN, "Serotonin: Structural Characterization and Determination of The Band Gap Energy," Journal of Physical Chemistry and Functional Materials, vol. 2, pp. 54-58. [14] A. Jayaprakash, V. Arjunan, S. P. Jose, and S. Mohan, "Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on crotonaldehyde by ab initio and DFT methods," Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 83, pp. 411-419, 2011.
  • [15] L. A. OMER and R. O. ANWER, "Population Analysis and UV-Vis spectra of Dopamine Molecule Using Gaussian 09," Journal of Physical Chemistry and Functional Materials, vol. 3, pp. 48-58, 2020.
  • [16] L. AHMED and O. Rebaz, "A theoretical study on Dopamine molecule," Journal of Physical Chemistry and Functional Materials, vol. 2, pp. 66-72, 2019.
  • [17] A. V. Marenich, C. J. Cramer, and D. G. Truhlar, "Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions," The Journal of Physical Chemistry B, vol. 113, pp. 6378-6396, 2009.
  • [18] M. F. Khan, R. Rashid, M. M. Rahman, M. Al Faruk, M. M. RAHMAN, and M. A. RASHID, "Effects of solvent polarity on solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular reactivity of aspirin," Int. J. Pharm. Pharm. Sci, vol. 9, pp. 217-221, 2017.
  • [19] M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, et al., "Gaussian 09, Revision D. 01, 2009, Gaussian," Inc., Wallingford CT, 2009.
  • [20] M. F. Khan, R. B. Rashid, M. Y. Mian, M. S. Rahman, and M. A. Rashid, "Effects of Solvent Polarity on Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Metronidazole," Bangladesh Pharmaceutical Journal, vol. 19, pp. 9-14, 2016.
  • [21] P. Politzer and J. S. Murray, "The fundamental nature and role of the electrostatic potential in atoms and molecules," Theoretical Chemistry Accounts, vol. 108, pp. 134-142, 2002.
  • [22] M. M. Borah and T. G. Devi, "Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory," Journal of Molecular Structure, vol. 1161, pp. 464-476, 2018.
  • [23] M. M. Borah and T. G. Devi, "The vibrational spectroscopic studies and molecular property analysis of l-Phenylalanine using quantum chemical method," Journal of Molecular Structure, vol. 1136, pp. 182-195, 2017.
  • [24] K. Fukui, "The role of frontier orbitals in chemical reactions (Nobel Lecture)," Angewandte Chemie International Edition in English, vol. 21, pp. 801-809, 1982. [25] J. M. Seminario, Recent developments and applications of modern density functional theory: Elsevier, 1996.
  • [26] A. D. Becke, "A new mixing of Hartree–Fock and local density‐functional theories," The Journal of chemical physics, vol. 98, pp. 1372-1377, 1993.
  • [27] N. Poad, S. Ngah Demon, M. Yahya, and N. Bidin, "Optical characteristics of ITO/NTCDA film for defence technology application," Int. J. Curr. Res. Sci. Eng. Technol, vol. 1, p. 262, 2018. [28] A. H. Hssain, B. Gündüz, A. Majid, and N. Bulut, "NTCDA Compounds of Optoelectronic Interest: Theoretical Insights and Experimental Investigation," Chemical Physics Letters, p. 138918, 2021. [29] N. Colthup, "Daly LH, and Wiberley, S," E.," Introduction to Infrared'and Raman Spectroscopy," Academic Press Inc., New York. N. Y, pp. 306-307, 1964.
  • [30] L. Bellamy, "The infrared spectra of complex molecules 3 Wiley New York," Search Google Scholar Export Citation, 1975.
  • [31] B. H. Stuart, Infrared spectroscopy: fundamentals and applications: John Wiley & Sons, 2004. [32] S. Miertuš, E. Scrocco, and J. Tomasi, "Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects," Chemical Physics, vol. 55, pp. 117-129, 1981.
  • [33] M. Cossi, N. Rega, G. Scalmani, and V. Barone, "Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model," Journal of computational chemistry, vol. 24, pp. 669-681, 2003.
  • [34] A. Abbas, S. Bahceli, H. Gökce, M. Bolte, S. Hussain, and M. K. Rauf, "Crystallographic structure and quantum chemical computations of 1-(3, 4-dimethylphenyl)-3-phenyl-5-(4-methoxyphenyl)-2-pyrazoline," Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 116, pp. 599-609, 2013.
  • [35] H. Gökce, O. Akyildirim, S. Bahçeli, H. Yüksek, and Ö. G. Kol, "The 1-acetyl-3-methyl-4-[3-methoxy-4-(4-methylbenzoxy) benzylidenamino]-4, 5-dihydro-1H-1, 2, 4-triazol-5-one molecule investigated by a joint spectroscopic and quantum chemical calculations," Journal of Molecular Structure, vol. 1056, pp. 273-284, 2014.
  • [36] T. Shimada, S. Hotta, and H. Yanagi, "Energy-transferred photoluminescence from thiophene/phenylene oligomer thin films," Journal of luminescence, vol. 128, pp. 457-461, 2008. [37] C. Orek, B. Gündüz, O. Kaygili, and N. Bulut, "Electronic, optical, and spectroscopic analysis of TBADN organic semiconductor: Experiment and theory," Chemical Physics Letters, vol. 678, pp. 130-138, 2017.
  • [38] M. Targema, N. O. Obi-Egbedi, M. D. J. C. Adeoye, and t. Chemistry, "Molecular structure and solvent effects on the dipole moments and polarizabilities of some aniline derivatives," vol. 1012, pp. 47-53, 2013.
  • [39] D. J. P. R. Kleinman, "Nonlinear dielectric polarization in optical media," vol. 126, p. 1977, 1962.
  • [40] P. K. Chattaraj, B. Maiti, and U. Sarkar, "Philicity: a unified treatment of chemical reactivity and selectivity," The Journal of Physical Chemistry A, vol. 107, pp. 4973-4975, 2003.
  • [41] R. G. Parr, L. v. Szentpaly, and S. J. J. o. t. A. C. S. Liu, "Electrophilicity index," vol. 121, pp. 1922-1924, 1999.
  • [42] R. Parthasarathi, J. Padmanabhan, V. Subramanian, U. Sarkar, B. Maiti, and P. Chattaraj, "Toxicity analysis of benzidine through chemical reactivity and selectivity profiles: a DFT approach," Internet Electronic Journal of Molecular Design, vol. 2, pp. 798-813, 2003.
There are 36 citations in total.

Details

Primary Language English
Subjects Metrology, Applied and Industrial Physics
Journal Section Articles
Authors

Ala Hssaın 0000-0001-9774-0555

Publication Date July 9, 2022
Submission Date March 24, 2022
Acceptance Date April 15, 2022
Published in Issue Year 2022 Volume: 5 Issue: 1

Cite

APA Hssaın, A. (2022). DFT modelling studies of spectroscopic properties and Medium Effects on Molecular Reactivity of Secnidazole in different solvents. Journal of Physical Chemistry and Functional Materials, 5(1), 69-83. https://doi.org/10.54565/jphcfum.1092855
AMA Hssaın A. DFT modelling studies of spectroscopic properties and Medium Effects on Molecular Reactivity of Secnidazole in different solvents. Journal of Physical Chemistry and Functional Materials. July 2022;5(1):69-83. doi:10.54565/jphcfum.1092855
Chicago Hssaın, Ala. “DFT Modelling Studies of Spectroscopic Properties and Medium Effects on Molecular Reactivity of Secnidazole in Different Solvents”. Journal of Physical Chemistry and Functional Materials 5, no. 1 (July 2022): 69-83. https://doi.org/10.54565/jphcfum.1092855.
EndNote Hssaın A (July 1, 2022) DFT modelling studies of spectroscopic properties and Medium Effects on Molecular Reactivity of Secnidazole in different solvents. Journal of Physical Chemistry and Functional Materials 5 1 69–83.
IEEE A. Hssaın, “DFT modelling studies of spectroscopic properties and Medium Effects on Molecular Reactivity of Secnidazole in different solvents”, Journal of Physical Chemistry and Functional Materials, vol. 5, no. 1, pp. 69–83, 2022, doi: 10.54565/jphcfum.1092855.
ISNAD Hssaın, Ala. “DFT Modelling Studies of Spectroscopic Properties and Medium Effects on Molecular Reactivity of Secnidazole in Different Solvents”. Journal of Physical Chemistry and Functional Materials 5/1 (July 2022), 69-83. https://doi.org/10.54565/jphcfum.1092855.
JAMA Hssaın A. DFT modelling studies of spectroscopic properties and Medium Effects on Molecular Reactivity of Secnidazole in different solvents. Journal of Physical Chemistry and Functional Materials. 2022;5:69–83.
MLA Hssaın, Ala. “DFT Modelling Studies of Spectroscopic Properties and Medium Effects on Molecular Reactivity of Secnidazole in Different Solvents”. Journal of Physical Chemistry and Functional Materials, vol. 5, no. 1, 2022, pp. 69-83, doi:10.54565/jphcfum.1092855.
Vancouver Hssaın A. DFT modelling studies of spectroscopic properties and Medium Effects on Molecular Reactivity of Secnidazole in different solvents. Journal of Physical Chemistry and Functional Materials. 2022;5(1):69-83.