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Theoretical investigation of thione-thiol tautomerism, intermolecular double proton transfer reaction and hydrogen bonding interactions in 4-ethyl-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione
(Elsevier, 2013)
The thione-thiol tautomerism and intermolecular double proton transfer reaction for the title triazole compound were studied at the B3LYP level of theory using 6-311++G(d,p) basis function. The solvent effect on the proton ...
