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Experimental and Theoretical Spectroscopic Study of Thione-Thiol Tautomerism of New Hybrides 1,3,4-Oxadiazole-2-thion with Acridine-9(10H)-one

Yuriy Karpenko, Lyudmila Omelyanchik, Tamara Panasenko
Affiliation: 
1 Zaporizhzhia National University 66, Zhukovsky St., 69600 Zaporizhzhia, Ukraine karpenko.y.v@gmail.com
DOI: 
https://doi.org/10.23939/chcht12.04.419
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Keywords:

Abstract: 
The synthesis of new hybrids 1,3,4-oxadiazol-2-thione with acridine 9(10H)-one is carried out. Their structure is confirmed by LC-MS, IR-, 1H and 13C NMR-spectroscopy. The thione-thiol equilibrium was investigated in eight solvents with different relative permittivity with the help of UV-spectroscopy and quantum chemistry methods using DFT/B3LYP and HF bases. The results of the experimental calculations are in agreement with theoretical ones and have shown the prevalence of the thione. There were established centers for reactions with the mechanism SE and AE, taking into account the electronic structural formulas and the results of calculating the atom charges of compounds.
References: 

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