Conference Paper
Theoretical and Experimentical Properties of 3-Ethyl-4-(3-Acetoxy-4-Methoxy-Benzylidenamino)-4,5-Dihydro-1H-1,2,4-Triazol-5-One
Abstract
In the theoretical study, the 3-ethyl-4-(3-acetoxy-4-methoxy-benzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-one has been optimized using B3LYP/6-311G(d) basis set. 1H-NMR and 13C-NMR isotropic shift values were calculated by the method of GIAO using the program package Gaussian G09. Experimental and theoretical values were inserted into the graphic according to equitation of δ exp=a+b. δ calc. The standard error values were found via SigmaPlot program with regression coefficient of a and b constants. IR absorption frequencies of this compound were calculated with same method. Theoretically calculated IR data are multiplied with appropriate adjustment factors and the data obtained according to DFT method are formed using theoretical infrared spectrum. The veda4f program was used in defining IR data which were calculated theoretically. The thermodynamic parameters, HOMO and LUMO energies, electronic properties, Mulliken atomic charges of titled compound has been investigated by using Gaussian 09W program. The spectroscopic data of this compound has been calculated by using 6-311G(d) basis set with density functional method (DFT/B3LYP) and compared with experimental values.
Keywords
References
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- Bahçeci, Ş., Yıldırım, N., Gürsoy-Kol, Ö., Manap, S., Beytur, M., & Yüksek, H. (2016). Synthesis, characterization and antioxidant properties of new 3-alkyl (aryl)-4-(3-hydroxy-4-methoxybenzylidenamino)-4, 5-dihydro-1H-1, 2, 4-triazol-5-ones. Rasayan Journal of Chemistry, 9(3), 494-501.
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- Boy, S. Türkan, F. Beytur, M. Aras, A. Akyıldırım O., Sedef Karaman, H., & Yüksek, H. (2017). Synthesis, design, and assessment of novel morpholine-derived Mannich bases as multifunctional agents for the potential enzyme inhibitory properties including docking study, Bioorganic Chemistry, 107, 104524.
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- Subramanian, N., Sundaraganesan, N., & Jayabharathi, J. (2010). Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1, 2-bis (3-methoxy-4-hydroxybenzylidene) hydrazine by density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 76(2), 259-269.
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- Wolinski, K., Hinton, J. F., & Pulay, P. (1990). Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. Journal of the American Chemical Society, 112(23), 8251-8260
Year 2021,
, 35 - 41, 31.12.2021
Abstract
References
- Becke, A. D. (1993). Density functional thermochemistry. III. The role of exact exchange, The Journal of Chemical Physics, 98, 5648-5652.
- Bahçeci, Ş., Yıldırım, N., Gürsoy-Kol, Ö., Manap, S., Beytur, M., & Yüksek, H. (2016). Synthesis, characterization and antioxidant properties of new 3-alkyl (aryl)-4-(3-hydroxy-4-methoxybenzylidenamino)-4, 5-dihydro-1H-1, 2, 4-triazol-5-ones. Rasayan Journal of Chemistry, 9(3), 494-501.
- Bahçeci, Ş. Yıldırım, N. Alkan, M. Gürsoy-Kol Ö., Manap, S., Beytur, M. & Yüksek, H. (2017). Investigation of antioxidant, biological and acidic properties of new 3-alkyl(aryl)-4-(3-acetoxy-4-methoxybenzylidenamino)-4,5-dihydro-1H-1,2,4-triazol-5-ones, The Pharmaceutical and Chemical Journal. 4 (4), 91-101.
- Beytur, M. (2020). Fabrication of platinum nanoparticle/boron nitride quantum dots/6-methyl-2-(3-hydroxy-4-methoxybenzylidenamino)-benzothiazole (ils) nanocomposite for electrocatalytic oxidation of methanol. Journal of the Chilean Chemical Society, 65(3), 4929-4933.
- B Beytur, M., & Avinca, I. (2021). Molecular, electronic, nonlinear optical and spectroscopic analysis of heterocyclic 3-substituted-4-(3-methyl-2-thienylmethyleneamino)-4, 5-dihydro-1h-1, 2, 4-triazol-5-ones: experiment and dft calculations. Heterocyclic Communications, 27(1), 1-16.
- Beytur, M., Irak, Z. T., Manap, S., & Yüksek, H. (2019). Synthesis, characterization and theoretical determination of corrosion inhibitor activities of some new 4, 5-dihydro-1H-1, 2, 4-triazol-5-one derivatives. Heliyon, 5(6), e01809.
- Boy, S. Türkan, F. Beytur, M. Aras, A. Akyıldırım O., Sedef Karaman, H., & Yüksek, H. (2017). Synthesis, design, and assessment of novel morpholine-derived Mannich bases as multifunctional agents for the potential enzyme inhibitory properties including docking study, Bioorganic Chemistry, 107, 104524.
- Çiftçi, E., Beytur M., Calapoğlu M., Gürsoy Kol Ö., Alkan M., Toğay,V.A., Manap S., Yüksek H. (2018). Synthesis, characterization, antioxidant and antimicrobial activities and DNA damage of some novel 2-[3-alkyl (aryl)-4,5-dihydro-1h-1,2,4-triazol-5-one-4-yl]-phenoxyacetic acids in human lymphocytes. Research Journal of Pharmaceutical, Biological and Chemical Sciences, 9(5), 1760-1771.
- Koç, E., Yüksek, H., Beytur, M., Akyıldırım, O., Akçay, M., & Beytur, C. (2020). Heterosiklik 4, 5-dihidro-1H-1, 2, 4-triazol-5-on Türevinin Antioksidan Özelliğinin Erkek Ratlarda (Wistar albino) İn vivo Olarak Belirlenmesi. Bitlis Eren Üniversitesi Fen Bilimleri Dergisi, 9(2), 542-548.
- Frisch, A., Nielson, A. B., & Holder, A. J. (2003). Gaussvıew User Manual. Inc. Wallingford.
- Jamróz, M. H. (2004). Vibrational energy distribution analysis: VEDA 4 program.
- Lee, S. Y. (1998). Molecular structure and vibrational spectra of biphenyl in the ground and the lowest triplet states. Bulletin of the Korean Chemical Society, 19(1), 93-98.
- Rani, A. U., Sundaraganesan, N., Kurt, M., Cinar, M., & Karabacak, M. (2010). FT-IR, FT-raman, NMR spectra and DFT calculations on 4-chloro-N-methylaniline. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 75(5), 1523-1529.
- Subramanian, N., Sundaraganesan, N., & Jayabharathi, J. (2010). Molecular structure, spectroscopic (FT-IR, FT-Raman, NMR, UV) studies and first-order molecular hyperpolarizabilities of 1, 2-bis (3-methoxy-4-hydroxybenzylidene) hydrazine by density functional method. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 76(2), 259-269.
- Turhan-Irak, Z., & Beytur, M. (2019). 4-Benzilidenamino-4, 5-dihidro-1H-1, 2, 4-triazol-5-on türevlerinin antioksidan aktivitelerinin teorik olarak incelenmesi. Journal of the Institute of Science and Technology, 9(1), 512-521.
- Uğurlu, G., & Beytur, M. (2020). Theoretical studies on the structural, vibrational, conformational analysis and nonlinear optic (NLO) property of 4-(Methoxycarbonyl) phenylboronic acid. Indian Journal of Chemistry-Section A, 59(10), 1504-1512.
- Wade, Jr. L.G. (2006). Organic chemistry (6nd ed.). Pearson Prentice Hall.
- Wolinski, K., Hinton, J. F., & Pulay, P. (1990). Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. Journal of the American Chemical Society, 112(23), 8251-8260
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Details
| Primary Language | English |
|---|---|
| Subjects | Engineering |
| Journal Section | Articles |
| Authors | |
| Publication Date | December 31, 2021 |
| Published in Issue | Year 2021 |
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