@article{Satpaeva Zh.B._Nurkenov O.A._Turdybekov K.M._Abulyaissova L.K._BurkeevM.Zh._Fazylov S.D._Talipov S.A._David Havlicek_2019, title={MOLECULAR STRUCTURE AND QUANTUM CHEMICAL CALCULATIONS 4-ETHYL-5-(2-HYDROXYPHENYL)-1,2,4-TRIAZOL-3-THIONE}, url={https://journals.nauka-nanrk.kz/chemistry-technology/article/view/1512}, abstractNote={<p>The article is devoted to the study of the spatial structure of 4-ethyl-5-(2-hydroxyphenyl)-1,2,4-<br>triazole-3-thione. The molecular and crystalline structure was determined by x-ray diffraction analysis. Data on the<br>spatial structure and crystal packing of the molecule are presented. It is established that phenyl and triazole rings are<br>flat. Due to hydrogen bonds, the molecules in the crystal form three-dimensional networks. The results of an X-ray<br>diffraction study were deposited at the Cambridge Center for Crystal Structural Data. The structure of the<br>synthesized 1,2,4-triazole was studied by 1H NMR spectroscopy. When analyzing the 1H NMR spectrum of the<br>compound, characteristic signals of the protons of the aromatic ring are observed. The value of the chemical shift and<br>the integrated signal intensity are determined. A quantum chemical study of 4-ethyl-5-(2-hydroxyphenyl)-1,2,4-<br>triazole-3-thione was carried out by the DFT method using the B3LYP exchange-correlation functional in<br>combination with the Danning basic set cc-pVDZ. The molecular characteristics of the compound, such as total<br>electron energy, rotational constants, dipole moment and contributions, and thermodynamic functions, are predicted.<br>The equilibrium geometric parameters of the 4-ethyl-5-(2-hydroxyphenyl)-1,2,4-triazole-3-thione molecule were<br>determined. The performed analysis of the spatial configuration and molecular parameters showed a qualitative<br>correspondence between the crystalline and gas-phase structures of the molecule, while it was noted that the main<br>difference is observed in the relative orientation of six- and five-membered cycles.</p>}, number={6}, journal={Известия НАН РК. Серия химии и технологии}, author={Satpaeva Zh.B. and Nurkenov O.A. and Turdybekov K.M. and Abulyaissova L.K. and BurkeevM.Zh. and Fazylov S.D. and Talipov S.A. and David Havlicek}, year={2019}, month={дек.}, pages={21–29} }