A theoretical investigation on hirshfeld surface, IR., UV-Vis, 1H and 13C NMR spectra, nonlinear optical properties, and in silico molecular docking of an organometallic compound: Dibromobis(L-proline)zinc(II)

Abstract

This study presents quantum chemical computations and in silico molecular docking for a Zn(II) complex from the proline derivative family, with the chemical formula C10H18Br2N2O4Zn, while the synthesis involved a mixture of ZnBr2 and L-proline, which was heated at 40-45 degrees C for 5 h. The mixture was filtered, dried, and recrystallised to increase purity using methanol. The calculations utilised density functional theory (DFT) with the B3LYP functional and a combined basis set of 6-311++G(d,p) and LanL2DZ. The molecular structure was optimised, and based on this optimised structure, IR, UV-Vis, and NMR spectra were calculated. The frontier molecular orbitals (FMOs) analysis was conducted to obtain various chemical activity parameters associated with the energy gap. Additionally, properties such as dipole moment and first and second hyperpolarizability were investigated and analysed using the B3LYP level of theory within the DFT framework. Furthermore, the title compound was subjected to molecular docking with SARS-CoV-2 protein receptors to explore ligand-protein interactions. The docking results revealed a binding energy of -6.2 kcal/mol, suggesting that the title compound has potential as a candidate against the main protease of SARS-CoV-2.