Spectroscopy Letters, vol.54, pp.51-64, 2021 (Journal Indexed in SCI Expanded)
The title compound 6-(4-Aminophenyl)-4-(4-methoxyphenyl)-2-methoxynicotinonitrile was
deliberated by proton nuclear magnetic resonance, ultraviolet-visible, and Fourier transform
infrared spectroscopy techniques. The theoretical optimized geometrical parameters (bond
lengths, bond angles and dihedral angles), vibrational wavenumbers, and the non-linear
optical properties were calculated using the density functional theory with the Becke, 3-parameter, Lee–Yang–Parr functional method. Hirshfeld surface and two-dimensional fingerprint
plot analyses have been performed to study the nature of intermolecular interactions within
the crystal structure. The ultraviolet-visible spectrum, global chemical reactivity descriptors,
the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies in acetonitrile solvent have performed by Time-Dependent Density Functional Theory
approach. The molecular electrostatic potential used to predict the reactive sites indicates
that the nitrogen atom of the nitrile group is prone to electrophilic attack, and the hydrogen atoms belonging to the amino group to nucleophilic attack. The first-order hyperpolarizability value indicates that the title compound is a useful claimant as non-linear optical
material studies. The reduced density gradient function based on electron density provides
a simple, clear, and practical method to research non-covalent interactions was investigated.
Molecular docking studies of the title compound have been performed, which suggests that
the title molecule may act as a potential anticancer agent.