5-Methyl-4-[3-(2-oxopyrrolidin-1-yl)propyl]-2,4-dihydro-3H-1,2,4-triazol-3-one: Synthesis, Characterization, and DFT Study
- 作者: Süleymanoğlu N.1, Ustabaş R.2, Ünver Y.3, Alpaslan Y.B.4
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隶属关系:
- Vocational School of Technical Sciences
- Department of Mathematics and Science Education, Educational Faculty
- Department of Chemistry, Faculty of Sciences
- Department of Physics, Faculty of Arts and Science
- 期: 卷 55, 编号 12 (2019)
- 页面: 1929-1935
- 栏目: Article
- URL: https://bakhtiniada.ru/1070-4280/article/view/221497
- DOI: https://doi.org/10.1134/S1070428019120200
- ID: 221497
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详细
5-Methyl-4-(3-(2-oxopyrrolidin-1-yl)propyl)-2,4-dihydro-3H-1,2,4-triazol-3-one was synthesized and characterized by X-ray, FTIR and NMR spectroscopic techniques. The molecular geometry and spectral parameters of the title compound were also computed by the DFT/B3LYP76-311++G(d,p) method, and the theoretical data showed a good agreement with the experimental ones. The differences between the theoretical and experimental IR and NMR spectra supported the presence of inter- and intramolecular C-H⋯O and intermolecular N-H⋯O hydrogen bonds, which were revealed by X-ray analysis. Nonlinear optical (NLO) properties of the title compound were analyzed by the DFT/B3LYP/6-311++G(d,p) method by calculating the mean polarizability (α) and first-order hyperpolarizability values (β) (α = 22.0746454×10−24, β = 10.1110649×10−31 esu). As compared with the corresponding data for urea (α = 4.9067×10−24, β = 7.8782×10−31 esu), these values suggest promising NLO properties.
作者简介
N. Süleymanoğlu
Vocational School of Technical Sciences
编辑信件的主要联系方式.
Email: nevinseylan@gmail.com
土耳其, Ostim, Ankara, 06374
R. Ustabaş
Department of Mathematics and Science Education, Educational Faculty
Email: unver.yasemincan@hotmail.com
土耳其, Kurupelit, Samsun, 55139
Y. Ünver
Department of Chemistry, Faculty of Sciences
编辑信件的主要联系方式.
Email: unver.yasemincan@hotmail.com
土耳其, Trabzon, 61080
Y. Alpaslan
Department of Physics, Faculty of Arts and Science
Email: unver.yasemincan@hotmail.com
土耳其, Giresun, 28100
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