Abstract

Experimental and Density Functional Theory of 4-Amino-2-Mercapto-6-Phenylpyrimidine-5-Carboxamide

Author(s): J.S.Aher1*, A.V.Kardel2, M.R.Gaware3andD.D.Lokhande

The theoretical description of charge distribution, and related properties, such as chemical reactivity, bond length, bond angle, Mullikan atomic charges, HOMO-LUMO energy values, energy gap, dipole moment, elec-tron affinity, ionisation potential, electronegativity, global hardness, softness, electrophilicity index and thermody-namic parameters are using Density Functional Theory (DFT) at the B3LYP/6-311 G ++ (d, p) basis set of 4-Amino-2-Mercapto-6-Phenylpyrimidine-5-Carboxamide.

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