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

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Saied M SolimanEl Sayed H El Ashry

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 predominance of the thione form. The molecular structure and vibrational spectra of the stable tautomer are predicted using the same level of theory. The complete assignments of the vibrational modes were performed on the basis of potential energy distribution (PED). The 6-311++G(d,p) gave the best results compared to the experimental data. The chemical shift values of the two tautomers are calculated using GIAO method. The NH proton of the thione tautomer have chemical shift value closer to the experimental data compared to the SH proton of the thiol one. The electronic transitions are predicted using the TD-DFT calculations at B3LYP/6-311++G(d,p) level of theory. The calculated polarizability and first hyperpolarizability showed that the studied compound has better NLO properties than urea. The molecular electrostatic potential (MEP) analysis reveals the sites for electrophilic an...Continue Reading

References

Aug 22, 2008·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·V KrishnakumarS Muthunatesan
Mar 17, 2009·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Seda Sagdinc, Hacer Pir
Oct 30, 2009·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·C S Hiremath, Tom Sundius
Feb 19, 2011·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·M AmalanathanRashmi Tomar

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Citations

Nov 30, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Rua AlnomanMohamed Hagar
Jan 23, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·O A AlhaddadM Hagar
Aug 7, 2019·BMC Chemistry·Yahia N MabkhotSyed Lal Badshah
May 21, 2019·Journal of Biomolecular Structure & Dynamics·Virendra R MishraNagaiyan Sekar
Apr 11, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Latifah Abdullah AlshabanahMohamed Hagar
Apr 4, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Mohamed A El-AtawyHoda A Ahmed
Jul 27, 2021·Inorganic Chemistry·Ransel BarzagaSergio Díaz-Tendero

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