Quantum computational, spectroscopic analysis, and molecular docking studies of 2-chloroethyl benzene

In this work, theoretical and experimental aspects of 2-chloroethyl benzene (2-CEB) were investigated and implemented for future investigations. Molecular geometry of target compound (2-CEB) optimized by using method B3LYP and 6-311G + + (d,p) basis set. Predicted vibrational frequencies were assigned using the VEDA 4 program based on the potential energy distribution (PED). FT-IR spectra, UV–Vis & NMR spectra were all experimentally acquired in the solid phase. The anticipated vibrational frequencies and the optimized geometrical parameters exhibited satisfactory agreement. according to the literature results and the corresponding experimental data. The Natural Bond Order (NBO) study established interaction between donor and acceptor. Molecular Electrostatic Potential (MEP), Electron Localization Function (ELF), Reduced Density Gradient (RDG) and Fukui functions, the reactive sites, and charge distribution of the molecule were highlighted. It also included the energies and diagrams for the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO). Ease of charge transfer in the compound has been assessed by using the HOMO–LUMO band gap. In the molecular docking study, 2-CEB was docked with 6 different protein receptors.