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

Date

2019

Author

Suleymanoglu, N.
Ustabas, R.
Unver, Y.
Alpaslan, Y. B.

Metadata

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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/B3LYP/6-311++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 center dot center dot center dot O and intermolecular N-H center dot center dot center dot 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 (alpha) and first-order hyperpolarizability values (beta) (alpha = 22.0746454x10(-24), beta = 10.1110649x10(-31) esu). As compared with the corresponding data for urea (alpha = 4.9067x10(-24), beta = 7.8782x10(-31) esu), these values suggest promising NLO properties.

Source

Russian Journal of Organic Chemistry

Volume

55

Issue

12

URI

https://doi.org/10.1134/S1070428019120200
https://hdl.handle.net/20.500.12712/10419

Collections

  • Scopus İndeksli Yayınlar Koleksiyonu [14046]
  • WoS İndeksli Yayınlar Koleksiyonu [12971]



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