Hirshfeld Surface, Molecular Docking Study, Spectroscopic Characterization and NLO Profile of 2-Methoxy-4,6-Diphenylnicotinonitrile

Abstract

The compound 2-methoxy-4,6-diphenylnicotinonitrile was characterized by using experimental FT-IR, Laser-Raman, 1H and 13C NMR spectra and UV-Vis. spectroscopic analysis methods. To support experimental structural, vibrational, chemical shift and electronic records, the theoretical analyses were performed at the DFT/B3LYP method with the 6–311++G(2d,2p) basis set. The π⋅⋅⋅π, N⋅⋅⋅π, N⋅⋅⋅H, C⋅⋅⋅H and O⋅⋅⋅H interactions within crystal packing of the compound, which aren't taken into account within the experimental single crystal X-Ray diffraction study, were investigated in detail with Hirshfeld surface analyses and their related 2D fingerprint plots. The highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and their associated parameters were used to explain intra-molecular charge transfer and global reactivity properties of the compound with the computational level of theory. Non-linear optical (NLO) profile of the title compound including π electron systems such as aromatic and cyano groups was determined by considering the static polarizability (α) and the static first-order hyperpolarizability (β) values. Molecular docking analysis was performed to determine intermolecular interactions between a Mps1/TTK protein kinase inhibitor with the title compound.