Experimental and density functional theory and ab initio Hartree-Fock study on the vibrational spectra of 5-chloro-6-(4-chlorobenzoyl)-2-benzothiazolinone molecule

The vibrational frequencies and infrared intensities of 5-chloro-6-(4-chlorobenzoyl)-2-benzothiazolinone (abbreviated as CCB) molecule in the ground state were calculated by HF and DFT (B3LYP and BLYP) methods using different basis sets to elucidate the molecular structure. The solid-state FT-IR spectrum was measured and compared with calculated values. CCB was found to have two different stable conformations. The dihedral angles α and β (i.e. C9–C8–C12–C18 and C8–C12–C18–C17, respectively) were computed as −59.6° and −14.5° for the most stable conformer. The comparison of the theoretical and experimental geometries of the title compound indicated that the X-ray parameters fairly well agree with the theoretically obtained values for the most stable conformer. The calculated vibrational frequencies are also in good agreement with the experimental results.