5-Methyl-4-[3-(2-oxopyrrolidin-1-yl)propyl]-2,4-dihydro-3H-1,2,4-triazol-3-one: Synthesis, Characterization, and DFT Study


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Abstract

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.

About the authors

N. Süleymanoğlu

Vocational School of Technical Sciences

Author for correspondence.
Email: nevinseylan@gmail.com
Turkey, Ostim, Ankara, 06374

R. Ustabaş

Department of Mathematics and Science Education, Educational Faculty

Email: unver.yasemincan@hotmail.com
Turkey, Kurupelit, Samsun, 55139

Y. Ünver

Department of Chemistry, Faculty of Sciences

Author for correspondence.
Email: unver.yasemincan@hotmail.com
Turkey, Trabzon, 61080

Y. B. Alpaslan

Department of Physics, Faculty of Arts and Science

Email: unver.yasemincan@hotmail.com
Turkey, Giresun, 28100

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