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

TAŞAL E., Sidir I., Gulseven Y., Ogretir C., ÖNKOL T.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.72, no.4, pp.801-810, 2009 (SCI-Expanded) identifier identifier identifier


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 alpha and beta (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. (C) 2008 Elsevier B.V. All rights reserved.