In order to compare experimental and theoretical values, the geometric parameter, electronic, nonlinear optical properties, molecular electrostatic potentials and spectroscopic properties of 3-substituted-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1 H-1,2,4-triazol-5-ones have been simulated.
In the present study, 3- p-methoxybenzyl/ m-chlorobenzyl/phenyl-4-(3-methyl-2-thienylmethyleneamino)-4,5-dihydro-1 H-1,2,4-triazol-5-ones were obtained from the reaction between 3-methylthiophene-2-carbaldehyde and three different 4-amino-(3- p-methoxybenzyl/ m-chlorobenzyl/phenyl)-4,5-dihydro-1 H-1,2,4-triazole-5-ones.
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