Experimental and theoretical spectroscopic studies, HOMO-LUMO, NBO analyses and thione-thiol tautomerism of a new hybrid of 1,3,4-oxadiazole-thione with quinazolin-4-one.

Abstract

The hybrid 3-(4-chlorophenyl)-2-[(5-thioxo-4,5-dihydro-1,3,4-oxadiazol-2-yl)methylthio]quinazolin-4(3H)-one has been synthesized and characterized using elemental analysis, FTIR and NMR spectroscopy. The thione-thiol tautomeric equilibria has been studied using both DFT/B3LYP and HF methods at different basis sets. The results of calculations showed… (More)
DOI: 10.1016/j.saa.2015.01.061

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Cite this paper

@article{Soliman2015ExperimentalAT, title={Experimental and theoretical spectroscopic studies, HOMO-LUMO, NBO analyses and thione-thiol tautomerism of a new hybrid of 1,3,4-oxadiazole-thione with quinazolin-4-one.}, author={Saied Mohammed Soliman and Mohamed Hagar and Farahate Ibid and El Sayed Helmy El Ashry}, journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy}, year={2015}, volume={145}, pages={270-9} }