Importance of solvents role in molecular and electronic properties, DFT, spectroscopic, electron-hole transition, chemical reactivity, topology and molecular docking investigations of (±)-2-(2-{4-[(4-chlorophenyl)-phenylmethyl] piperazin-1-yl} ethoxy)ethanol

Abstract

The phenyl-substituted piperazine derivative molecule was taken into consideration in the current investigation of the organic drug molecule (±)-2-(2-{4-[(4-chlorophenyl)-phenylmethyl] piperazin-1-yl} ethoxy) ethanol (CPE), evaluating the spectral characterization using both simulated and recorded FT-IR, FT-Raman, and UV spectral studies. The theoretical computations have been conducted using DFT/B3LYP/6–311++G(d,p)as a basis set. The stable optimized structure was attained by selecting suitable dihedral angles using PES analysis and molecular geometrical parameters were obtained and matched with the available literature data. The vibrational assignments along with the PED contributions were obtained and matched with the recorded values. The electronic properties were analyzed for the various solvents and found that acetone possesses a lesser band energy gap of 5.3637 eV implies the stability of the header composite. Further, the UV–Vis spectra for the various solvents and corresponding parameters were obtained along with excitation analysis with electron-hole isosurface contributions. The maximum absorption wavelength of the CPE obtained in the liquid phase and the recorded wavelength compared with the simulated data. Intermolecular reliability of the molecule emanating from hyperconjugative interactions of charge delocalization by NBO analysis. The accomplishment of nucleophilic and electrophilic regions of the solvents such as acetone, water, and DMSO was implemented using Molecular Electrostatic Potential (MEP) for the molecule. Electron localization function (ELF) Localized orbital locator (LOL) and Reduced density Gradient (RDG) were attained using the above-mentioned basis set for the topological behavior of the title molecule. According to molecular docking studies, the amino acid residues present at the active site region of the ligand (CPE) are particularly suited to Histamine N-methyltransferase (HNMT) with suitable targets (PDB: 2AOT,1JQD, and 2AOU) and the minimum binding energy for the receptor target is 2AOU is −6.90 kcal/mol respectively.