EXPERIMENTAL AND DENSITY FUNCTIONAL THEORY INVESTIGATION OF BOND LENGTH, BOND ANGLE AND THERMODYNAMIC PARAMETERS IN DIHYDROPYRIMIDINE CARBONITRILE

Theoretical chemistry method has been adopted to correlate the structural and electronic properties such as bond length, bond angle, Mullikens charges, HOMO-LUMO energy values, energy gap, dipole moment (μ), electron affinity (A), ionization potential (I), electronegativity (χ), global hardness (η), softness(σ), electrophilicity index (ω) and thermodynamic paremeters using density functional theory (DFT) at the B3LYP/6-311 G ++ (d, p) basis set of dihydropyrimidine carbonitrile namely 1,2,3,4-tetrahydro-6-(3-nitrophenyl)-4-oxo-2-thioxopyrimidine-5-carbonitrile.