Solvent role in molecular structure level (TD-DFT), topology, and molecular docking studies on liquid 2′, 4′-dichloroacetophenone

Abstract

The study investigated the structure, spectroscopy, and chemical reactivity of 2′,4′-dichloroacetophenone using DFT and Hartree-Fock (HF) methods. The B3LYP and LC DFT (CAM-B3LYP) methods were applied to a 6–311++G (d, p) basis set combination. The bond angles and bond lengths are appraised in depth to understand the geometrical framework. The FT-IR and FT-Raman spectra of the respective compound were analyzed within the regions of 4000–400 cm−1 respectively. The experimental spectra were compared and discussed in connection with the theoretical spectrum. The VEDA program was implemented to accomplish the vibrational assignments of all the fundamentals highlighted using the PED analysis. TD-DFT level was used to explore the essential electronic properties of LUMO and HOMO energies. To forecast reactive sites, the MEP surface was examined. NBO was computed according to the compound’s reactivity and biological requirements. The Multi-Wave Function Analyzer 3.6 was designed to examine and compare topological inquiries, specifically focusing on the LOL and ELF. The detailed investigation specifies the drug likeness and molecular docking that assisted in the prediction of the physicochemical, pharmacokinetic, and biological availability of 2′,4′-dichloroacetophenone.

Keywords

• Vibrational assignments
• Drug-likeness
• NCI
• Molecular docking, 2′,4′-dichloroacetophenone