Theoretical Investigation on Molecular Structure-Chemical Quantum Calculation of 7-Methyl-1,2,3-Triazole[4,5-c]Pyridine (Computer Simulation Program)
DOI:
https://doi.org/10.37375/sjfssu.v5i1.2914Keywords:
7-methyl-1,2,3-triazole[4,5-c]pyridine, tautomerization, DFT, IRAbstract
Theoretical investigation of 1H- and 3H-7-methyl-1,2,3-triazole[4,5-c]pyridine tautomers and chemical quantum calculation have been studied using density function theory (DFT) (PED, optimized bond lengths and angles) at the B3LYP/6-31G(d,p) level.
The result reveals Optimized bond lengths and angles in good agreement with X-ray data of other triazole-pyridine compounds. The result of chemical quantum calculation reveals that the vibrational characteristics of the triazole compound display several distinct patterns that remain almost unchanged in the vibrations of compounds containing the same structure. The vibrational characteristics of the triazole-pyridine system show distinct patterns that are consistent across similar compounds with the same core structure.
The findings highlight the transferability of vibrational patterns in triazole-pyridine systems, which is useful for spectroscopic identification and further chemical design.
References
Asif, M. J. C. I. (2015). Anti-neuropathic and anticonvulsant activities of various substituted triazoles analogues. 1(4), 174-183.
Bhatia, A. K., & Dewangan, S. (2024). N-Heterocyclics as Corrosion Inhibitors: Miscellaneous. In Handbook of Heterocyclic Corrosion Inhibitors (pp. 249-270). CRC Press.
Butera, V. J. P. C. C. P. (2024). Density functional theory methods applied to homogeneous and heterogeneous catalysis: a short review and a practical user guide.
Byrne, H. J., Knief, P., Keating, M. E., & Bonnier, F. J. C. S. R. (2016). Spectral pre and post processing for infrared and Raman spectroscopy of biological tissues and cells. 45(7), 1865-1878.
Carmer, C. J. (2002). Essential of Computational Chemistry. In: Chichester: John Wiley and Sons, Ltd.
Clark, T. (1985). A Handbook of Computational Chemistry-J. Wiley and Sons, New York.
da SM Forezi, L., Cardoso, M. F., Gonzaga, D. T., de C da Silva, F., & Ferreira, V. F. J. C. T. i. M. C. (2018). Alternative routes to the click method for the synthesis of 1, 2, 3-triazoles, an important heterocycle in medicinal chemistry. 18(17), 1428-1453.
Dronskowski, R. (2008). Computational chemistry of solid state materials: a guide for materials scientists, chemists, physicists and others. John Wiley & Sons.
Dymińska, L., Sheweshen, K. S. M., Gągor, A., Lorenc, J., & Hanuza, J. J. J. o. M. S. (2017). Crystal and molecular structures, IR and Raman spectra, vibrational dynamics of aquo 7-methyl-1H-[1, 2, 3] triazolo [4, 5-c] pyridinium nitrate–a new composite material. 1133, 9-17.
Frisch, M., Trucks, G., Schlegel, H., Scuseria, G., Robb, M., Cheeseman, J., . . . Petersson, G. J. G. I. (2009). Gaussian 09, Revision B. 01 (Wallingford, CT).
Karnaš, M., Rastija, V., Vrandečić, K., Čosić, J., Kanižai Šarić, G., Agić, D., . . . Molnar, M. J. J. o. T. U. f. S. (2024). Synthesis, antifungal, antibacterial activity, and computational evaluations of some novel coumarin-1, 2, 4-triazole hybrid compounds. 18(1), 2331456.
Koch, W., & Holthausen, M. C. (2015). A chemist's guide to density functional theory. John Wiley & Sons.
Lorenc, J., Dymińska, L., Mohmed, A. F., Hanuza, J., Talik, Z., Mączka, M., & Macalik, L. J. C. p. (2007). Vibrational dynamics and molecular structure of 1H-and 3H-1, 2, 3-triazolo [4, 5-b] pyridine and its methyl-derivatives based on DFT chemical quantum calculations. 334(1-3), 90-108.
Madsen, J., Pennycook, T. J., & Susi, T. J. U. (2021). ab initio description of bonding for transmission electron microscopy. 231, 113253.
Marepu, N., Yeturu, S., Pal, M. J. B., & letters, m. c. (2018). 1, 2, 3-Triazole fused with pyridine/pyrimidine as new template for antimicrobial agents: Regioselective synthesis and identification of potent N-heteroarenes. 28(20), 3302-3306.
Medvedev, M. G., Bushmarinov, I. S., Sun, J., Perdew, J. P., & Lyssenko, K. A. J. S. (2017). Density functional theory is straying from the path toward the exact functional. 355(6320), 49-52.
Miehlich, B., Savin, A., Stoll, H., & Preuss, H. J. C. P. L. (1989). Results obtained with the correlation energy density functionals of Becke and Lee, Yang and Parr. 157(3), 200-206.
Nagaraj, A., Sunitha, M., Sanjeeva, R. L., Vani, D. M., & Ch, S. R. J. O. C. (2015). Synthesis and biological evaluation of 3-benzyl/piperazino-methyl-1, 2, 3-triazol-4-yl)-2, 3-dihydro-1, 3, 4-thiadiazole-2-thione. 8(3), 70.
Pozharskii, A. F., Soldatenkov, A. T., & Katritzky, A. R. (2011). Heterocycles in life and society: An introduction to heterocyclic chemistry, biochemistry and applications. John Wiley & Sons.
Schmidt, M., Abdul Latif, A., Prager, A., Gläser, R., & Schulze, A. J. F. i. c. (2022). Highly efficient one-step protein immobilization on polymer membranes supported by response surface methodology. 9, 804698.
Serdaroğlu, G., & Şahin, N. J. J. o. M. S. (2019). The synthesis and characterization of 1-(Allyl)-3-(2-methylbenzyl) benzimidazolium chloride: FT-IR, NMR, and DFT computational investigation. 1178, 212-221.
Downloads
Published
How to Cite
Issue
Section
License
Copyright (c) 2025 Scientific Journal for Faculty of Science-Sirte University
This work is licensed under a Creative Commons Attribution 4.0 International License.
