Computational and Experimental FT‐ IR, NMR, UV‐Vis Spectral Studies of 5,5′‐((4‐chlorophenyl)methylene)bis(1,3‐dimethyl‐6‐(methylamino)pyrimidine‐2,4(1H,3H)‐dione)

Abstract

AbstractSynthesis of a novel 5,5′‐((4‐chlorophenyl)methylene)bis(1,3‐dimethyl‐6‐(methylamino)pyrimidine‐2,4(1H,3H)‐dione) has been done, followed by respective characterization by various spectroscopic techniques viz FT‐IR, 1H‐NMR, 13C‐NMR, UV‐Vis spectroscopy and computational methods. The study of the structure was done by Density Functional Theory (DFT) at the theory level Becke3–Lee–Yang–Parr (B3LYP) functional and 6–31G (d, p) as basis set. A close examination of various structural and thermodynamic parameters, electrostatic potential, electrophilicity (ω), chemical potential (μ), chemical hardness (η) and max amount of electronic charge transfer (▵Nmax) was done for this compound. Natural bond orbital analysis was employed to study the hyper conjugative interactions occurring within the molecule that are responsible for the stability of the molecule. To study the chemically active sites in the molecule, local reactivity descriptors were also calculated. Electric dipole moment, polarizability and first static hyperpolarizability values have been investigated for the title compound. In addition to it, a discussion about correlation graphs between 1H‐NMR and 13C‐NMR spectroscopic values is also done.