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Year 2021, Volume 16, Issue , 1 - 7, 31.12.2021
https://doi.org/10.55549/epstem.1052155

Abstract

References

  • Abdulrahman Sh. H. & Khalil R.A.(2020), Statistical treatment for study the relationship between the chemical structure and activity of some biologically active isatin derivatives using quantum mechanics methods, [Ph.D Thesisi]. University of Mosul.
  • Abdulrahman, S. H., & Alhealy, F. M. (2021). Electrical Conductance And Theoretical Study Of Glutamic Acid In Different Solvents at 310.16 k. Egyptian Journal of Chemistry, 64(8), 4359-4367.
  • Al-Healy, F. M., Abdulrahman, S. H., & Mahmoud, A. R. (2021, May). Conductometric Study of Proline-Mn (II) Complex in Some Solvents at Various Temperatures, with Computational Factors Calculation. In Journal of Physics: Conference Series 1879(2), 022068. IOP Publishing.
  • Al-Healy, F. M. & Hameed, Y. O. (2019). Electrochemical and thermodinamic study of tyrosine and its complexes in aqueous solution by conductivity measurement. The Eurasia Proceedings of Science Technology Engineering and Mathematics, 7, 48-57.
  • Art, D. B., Mark, A. W. & Jeremy, R. G. (2016), Density functional teory-based pKa prediction in application to large, fexible organic molecules with diverse functional groups. J. Chem. Teory Comput. 12, 6001–6019.
  • Chernozhak, T. Kalugin,O., (2016), Conductivity and interparticle interactions in the solutions of 1-1 electrolytes in propylene carbonate in the wide range of temperatures. Chemistry & Chemical Technologe ,10.
  • Dehdab, M., Shahraki, M., & Habibi-Khorassani, S. M. (2016). Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors. Amino acids, 48(1), 291-306. 10.1007/s00726-015-2090-2.
  • Sharma, G., Attri, S. V., Behra, B., Bhisikar, S., Kumar, P., Tageja, M., ... & Singhi, S. (2014). Analysis of 26 amino acids in human plasma by HPLC using AQC as derivatizing agent and its application in metabolic laboratory. Amino Acids, 46(5), 1253-1263.
  • Liu, W., Glunde, K., Bhujwalla, Z. M., Raman, V., Sharma, A., & Phang, J. M. (2012). Proline oxidase promotes tumor cell survival in hypoxic tumor microenvironments. Cancer research, 72(14), 3677-3686. doi: 10.1158/0008-5472.CAN-12-0080.
  • Lu, J., Meng, D., Li, F., Guo, M., & Li, Y. (2020). Theoretical study of the structure and ionization potentials of proline. Russian Journal of Physical Chemistry A, 94(7), 1427-1432.
  • Mutailipu, M., Xie, Z., Su, X., Zhang, M., Wang, Y., Yang, Z., ... & Pan, S. (2017). Chemical cosubstitution-oriented design of rare-earth borates as potential ultraviolet nonlinear optical materials. Journal of the American Chemical Society, 139(50), 18397-18405.
  • Van Mourik, T., Bühl, M., & Gaigeot, M. P. (2014). Density functional theory across chemistry, physics and biology. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 372(2011), 20120488.
  • Liang, S., Sanchez-Espiridion, B., Xie, H., Ma, J., Wu, X., & Liang, D. (2015). Determination of proline in human serum by a robust LC‐MS/MS method: application to identification of human metabolites as candidate biomarkers for esophageal cancer early detection and risk stratification. Biomedical Chromatography, 29(4), 570-577.
  • Li, Y., Zhou, J., Xue, X., Wu, L., Chen, L., Zhang, J., & Yang, S. (2015). Fluorometric determination of proline in honey by high-performance liquid chromatography after pre-column derivatization with 7-fluoro-4-nitrobenzo-2-oxa-1, 3-diazole (NBD-F). Analytical Methods, 7(18), 7625-7630.

DFT Analysis of Ions Conductivity of Proline in Certain Solvents: Calculation of Association Parameters

Year 2021, Volume 16, Issue , 1 - 7, 31.12.2021
https://doi.org/10.55549/epstem.1052155

Abstract

Proline (Pro.) is non-essential amino acid, and it is from the amino acids which the human’s body can synthesize it, from L-glutamate. It is studied in the temp. range from 288.16 to 313.16 K at 5 K by conductivities in H2O, and methanol. The Kohlrausch equations was used to find out pattern of electrolyte, the curve indicate pro. was weakly associated in various temperatures and solvents. The Lee-Wheaton equation was us to calculation the Equivalent conductance at infinite dilution (Λο), The association constant (Ka) and distance parameter (R). The values of (Λο), (Ka), and (R) differ from solvent to another depending on the interactions in solution. The molecular modeling, geometry optimization and characterization of pro. has been performed using semi empirical method, and all theoretical parameters was calculated by using Austin Model 1 (AM1), and used density functional theory (DFT) B3LYP method by using 6-311G bases set.

References

  • Abdulrahman Sh. H. & Khalil R.A.(2020), Statistical treatment for study the relationship between the chemical structure and activity of some biologically active isatin derivatives using quantum mechanics methods, [Ph.D Thesisi]. University of Mosul.
  • Abdulrahman, S. H., & Alhealy, F. M. (2021). Electrical Conductance And Theoretical Study Of Glutamic Acid In Different Solvents at 310.16 k. Egyptian Journal of Chemistry, 64(8), 4359-4367.
  • Al-Healy, F. M., Abdulrahman, S. H., & Mahmoud, A. R. (2021, May). Conductometric Study of Proline-Mn (II) Complex in Some Solvents at Various Temperatures, with Computational Factors Calculation. In Journal of Physics: Conference Series 1879(2), 022068. IOP Publishing.
  • Al-Healy, F. M. & Hameed, Y. O. (2019). Electrochemical and thermodinamic study of tyrosine and its complexes in aqueous solution by conductivity measurement. The Eurasia Proceedings of Science Technology Engineering and Mathematics, 7, 48-57.
  • Art, D. B., Mark, A. W. & Jeremy, R. G. (2016), Density functional teory-based pKa prediction in application to large, fexible organic molecules with diverse functional groups. J. Chem. Teory Comput. 12, 6001–6019.
  • Chernozhak, T. Kalugin,O., (2016), Conductivity and interparticle interactions in the solutions of 1-1 electrolytes in propylene carbonate in the wide range of temperatures. Chemistry & Chemical Technologe ,10.
  • Dehdab, M., Shahraki, M., & Habibi-Khorassani, S. M. (2016). Theoretical study of inhibition efficiencies of some amino acids on corrosion of carbon steel in acidic media: green corrosion inhibitors. Amino acids, 48(1), 291-306. 10.1007/s00726-015-2090-2.
  • Sharma, G., Attri, S. V., Behra, B., Bhisikar, S., Kumar, P., Tageja, M., ... & Singhi, S. (2014). Analysis of 26 amino acids in human plasma by HPLC using AQC as derivatizing agent and its application in metabolic laboratory. Amino Acids, 46(5), 1253-1263.
  • Liu, W., Glunde, K., Bhujwalla, Z. M., Raman, V., Sharma, A., & Phang, J. M. (2012). Proline oxidase promotes tumor cell survival in hypoxic tumor microenvironments. Cancer research, 72(14), 3677-3686. doi: 10.1158/0008-5472.CAN-12-0080.
  • Lu, J., Meng, D., Li, F., Guo, M., & Li, Y. (2020). Theoretical study of the structure and ionization potentials of proline. Russian Journal of Physical Chemistry A, 94(7), 1427-1432.
  • Mutailipu, M., Xie, Z., Su, X., Zhang, M., Wang, Y., Yang, Z., ... & Pan, S. (2017). Chemical cosubstitution-oriented design of rare-earth borates as potential ultraviolet nonlinear optical materials. Journal of the American Chemical Society, 139(50), 18397-18405.
  • Van Mourik, T., Bühl, M., & Gaigeot, M. P. (2014). Density functional theory across chemistry, physics and biology. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 372(2011), 20120488.
  • Liang, S., Sanchez-Espiridion, B., Xie, H., Ma, J., Wu, X., & Liang, D. (2015). Determination of proline in human serum by a robust LC‐MS/MS method: application to identification of human metabolites as candidate biomarkers for esophageal cancer early detection and risk stratification. Biomedical Chromatography, 29(4), 570-577.
  • Li, Y., Zhou, J., Xue, X., Wu, L., Chen, L., Zhang, J., & Yang, S. (2015). Fluorometric determination of proline in honey by high-performance liquid chromatography after pre-column derivatization with 7-fluoro-4-nitrobenzo-2-oxa-1, 3-diazole (NBD-F). Analytical Methods, 7(18), 7625-7630.

Details

Primary Language English
Subjects Engineering
Journal Section Articles
Authors

Fanar M. AL-HEALY This is me
University of Mosul
Iraq


Shaymaa H. ABDULRAHMAN This is me
University of Mosul
Iraq

Publication Date December 31, 2021
Published in Issue Year 2021, Volume 16, Issue

Cite

APA Al-healy, F. M. & H. Abdulrahman, S. (2021). DFT Analysis of Ions Conductivity of Proline in Certain Solvents: Calculation of Association Parameters . The Eurasia Proceedings of Science Technology Engineering and Mathematics , 16 , 1-7 . DOI: 10.55549/epstem.1052155