Abstract:In this study, possible tautomeric forms and ground state conformers of a bis-heterocyclic monoazo dye, 4-[ethyl 4 0 -methyl-5 0 -(phenylcarbamoyl)thiophene-3 0 -carboxylate-2 0 -ylazo]-3-methyl-1H-pyrazolin-5-one, have been calculated using density functional theory methods with 6-31G (d) basis set. 1 H and 13 C chemical shifts of tautomeric forms have been calculated. Calculated vibrational frequencies and chemical shifts have been compared with corresponding experimental data. Using time-dependent Hartree-F… Show more
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