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Structural And Computational Studies Of N-[(2,6-Diethylphenyl) Carbamothioyl]-2,2-Diphenylacetamide, N-[(3 Ethylphenyl) Carbamothioyl]-2,2-Diphenylacetamide And 2,2-Diphenyl-N-{[2-(Trifluoromethyl) Phenyl]Carbamothioyl}Acetamide
2013
Zenodo
Theoretical investigations are performed by DFT method of B3LYP/6-31G+(2d,p) and B3LYP/6-311G+(2d,p) basis sets for three carbonyl thiourea compounds, namely N-[(2,6-Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound I), N-[(3-Ethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound II) and 2,2-Diphenyl-N-{[2-(trifluoromethyl)phenyl]carbamothioyl}acetamide (Compound III). Theoretical calculations for bond parameters, harmonic vibration frequencies and isotropic chemical shifts are
doi:10.5281/zenodo.1088617
fatcat:f22l5mbcubdi7it37xuzfo46nq