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Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives

Year 2022, Volume: 5 Issue: 1, 121 - 131, 09.07.2022
https://doi.org/10.54565/jphcfum.1121438

Abstract

Abstract: Two newly thiazole (1-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)-3-(4-nitrophenyl)thiourea and 1-(4-methoxyphenyl)-3-(4-(3-methyl-3-phenylcyclobutyl)thiazol-2-yl)thiourea were synthesise. The molecular formula was characterized using Fourier-Transform Infrared (FT-IR) spectroscopy and Nuclear Magnetic Resonance (NMR). Theoretical vibration was calculated using Gaussian 09W software, and corrosion inhibiting activity was calculated using quantum chemical calculations. Furthermore, the GaussView 5.0 package on the B3LYP/6-311G(d,p) method was used to calculate the energy of the highest occupied molecular orbital (EHOMO), the energy lowest unoccupied molecular orbital (ELUMO)the energy gap (E = ELUMO - EHOMO), the dipole moment (µ), and the percent of transmitted electrons (ΔN). Based on the results of inhibitor activity, other molecular properties such as hardness (ɳ), softness (σ), and electronegativity (χ) were calculated. Quantum chemical calculations were used to predict the corrosion inhibiting activities of the derivatives. As a result, the corrosion inhibitor behavior can be predicted without the need for an experimental study. The results show a strong relationship between organic-based corrosion inhibitors and the process's quantum chemical parameters.

References

  • 1. O. Rebaz, et al., Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin. Gazi University Journal of Science, 2022. 35(2): p. 434-444.
  • 2. L. AHMED and O. Rebaz, 1H-Pyrrole, Furan, and Thiophene Molecule Corrosion Inhibitor Behaviors. Journal of Physical Chemistry and Functional Materials. 4(2): p. 1-4.
  • 3. A. Patel, et al., Impedance spectroscopic study of corrosion inhibition of Al-Pure by organic Schiff base in hydrochloric acid. Journal of Saudi Chemical Society, 2013. 17(1): p. 53-59.
  • 4. O. Rebaz, et al., Structure reactivity analysis for Phenylalanine and Tyrosine. Cumhuriyet Science Journal, 2021. 42(3): p. 576-585.
Year 2022, Volume: 5 Issue: 1, 121 - 131, 09.07.2022
https://doi.org/10.54565/jphcfum.1121438

Abstract

References

  • 1. O. Rebaz, et al., Theoretical Determination of Corrosion Inhibitor Activities of Naphthalene and Tetralin. Gazi University Journal of Science, 2022. 35(2): p. 434-444.
  • 2. L. AHMED and O. Rebaz, 1H-Pyrrole, Furan, and Thiophene Molecule Corrosion Inhibitor Behaviors. Journal of Physical Chemistry and Functional Materials. 4(2): p. 1-4.
  • 3. A. Patel, et al., Impedance spectroscopic study of corrosion inhibition of Al-Pure by organic Schiff base in hydrochloric acid. Journal of Saudi Chemical Society, 2013. 17(1): p. 53-59.
  • 4. O. Rebaz, et al., Structure reactivity analysis for Phenylalanine and Tyrosine. Cumhuriyet Science Journal, 2021. 42(3): p. 576-585.
There are 4 citations in total.

Details

Primary Language English
Subjects Chemical Engineering
Journal Section Articles
Authors

Pelin Koparır 0000-0002-3981-9748

Publication Date July 9, 2022
Submission Date May 25, 2022
Acceptance Date June 14, 2022
Published in Issue Year 2022 Volume: 5 Issue: 1

Cite

APA Koparır, P. (2022). Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives. Journal of Physical Chemistry and Functional Materials, 5(1), 121-131. https://doi.org/10.54565/jphcfum.1121438
AMA Koparır P. Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives. Journal of Physical Chemistry and Functional Materials. July 2022;5(1):121-131. doi:10.54565/jphcfum.1121438
Chicago Koparır, Pelin. “Theoretical Inhibitor Calculation for Synthesis of Two New Thiazole Derivatives”. Journal of Physical Chemistry and Functional Materials 5, no. 1 (July 2022): 121-31. https://doi.org/10.54565/jphcfum.1121438.
EndNote Koparır P (July 1, 2022) Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives. Journal of Physical Chemistry and Functional Materials 5 1 121–131.
IEEE P. Koparır, “Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives”, Journal of Physical Chemistry and Functional Materials, vol. 5, no. 1, pp. 121–131, 2022, doi: 10.54565/jphcfum.1121438.
ISNAD Koparır, Pelin. “Theoretical Inhibitor Calculation for Synthesis of Two New Thiazole Derivatives”. Journal of Physical Chemistry and Functional Materials 5/1 (July 2022), 121-131. https://doi.org/10.54565/jphcfum.1121438.
JAMA Koparır P. Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives. Journal of Physical Chemistry and Functional Materials. 2022;5:121–131.
MLA Koparır, Pelin. “Theoretical Inhibitor Calculation for Synthesis of Two New Thiazole Derivatives”. Journal of Physical Chemistry and Functional Materials, vol. 5, no. 1, 2022, pp. 121-3, doi:10.54565/jphcfum.1121438.
Vancouver Koparır P. Theoretical inhibitor Calculation for Synthesis of Two New thiazole Derivatives. Journal of Physical Chemistry and Functional Materials. 2022;5(1):121-3.