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 alpha and beta (i.e. C9-C8-C12-C18 and C8-C12-C18-C17, respectively) were computed as -59.6 degrees and -14.5 degrees 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.
Taşal
Erol
E
Department of Physics, Eskişehir Osmangazi University, Turkey. etasal@ogu.edu.tr
Sidir
Isa
I
Gülseven
Yadigar
Y
Oğretir
Cemil
C
Onkol
Tijen
T
D052160:Benzothiazoles / Q000737:chemistry*; D006801:Humans; D008968:Molecular Conformation; D015394:Molecular Structure; D013057:Spectrum Analysis / Q000379:methods*; D013816:Thermodynamics; D014732:Vibration
D052160:Benzothiazoles; C058836:benzothiazoline