Molecular Docking method and spectral analysis and electronic structure calculations on 4-chlorobenzhydryl chloride
Year: 2025
Type: article
Abstract: In this work, the collective analyses of experimental and simulated fixed out by IR spectroscopy for 4-chlorobenzhydryl chloride (C13H10Cl2) (4CBENC) molecule in solid phase recorded. Density functional theory and Hartfock fundamental wavenumbers and intensity of the modes I fixed it with the aid of structure optimizations and normal force field computations based density functional theory (DFT) and ab-initio HF methods. The XRD data are closely related to optimized values. The complete assignments of wavenumbers were made on the basis of potential energy distribution (PED) of each vibrational mode. It will meet optimized geometries, which correspond to true energy minima, as revealed by the lack of imaginary frequencies in the vibrational mode calculation. Vibrational analysis at B3LYP/6-311++G(d,p) level, the thermodynamic functions were calculated and enthalpy changes (ΔH) slightly increased for the 4CBENC. The calculated HOMO and LUMO values for the molecules are also given with number of states 10. The electronic and excited state properties have been determined by TD-DFT method. The results of the calculations were applied to simulated spectra of the 4CBENC compound, which show good arrangements with observed spectra. The scaled B3LYP/6-311++G(d,p) results show the best results with the experimental values over the other methods. The energy, wavenumber and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) complements with the experimental findings. The aim of RDG analysis is to look into non-covalent interactions in molecular and bring out their presence both internally and externally. In addition, molecular electrostatic potential (MEP) and electron density (ED) map of the 4CBENC were performed. The AIM analysis of the electronic structure of the 4CBENC molecule was carried out using a bond critical point (RC) and bond critical point (RB).
Author: Munusamy Govindarajan
Language: English
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4414292502
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