Published Paper Details:

The conformational analysis was used through the potential surface scan in order to determine the most optimized geometry of the 2,3,5-trichlorobenzophenol molecule (235TCBP). Experimental FT-IR and FT-Raman and NMR spectra were recorded. Hirshfeld surface analysis is found for the compound. The molecular geometry and vibrational wavenumbers in the were calculated by using the Hartree-Fock (HF) and density functional theory (DFT) methods (B3LYP) with 6-311++G(d,p) basis set. Comparison of the observed wavenumbers of 235TCBP with calculated results by HF and DFT indicates that B3LYP is excellent. The differences between the observed and calculated wavenumber values are very small. The theoretically calculated FT-IR and FT-Raman spectra of the title molecule have been constructed. A study on the electronic properties, such as HOMO, HOMO-1, LUMO and LUMO+1 energy was performed by this molecule. Molecular electrostatic potential (MSP) and thermodynamic properties were performed. The molecular docking activity is available in target chlorine and the oxygen atom analyzing the molecular mechanisms of ligand recognition. Atomic charges of 235TCBP was calculated and compared with molecule.