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

Erol Taşal; Isa Sidir; Yadigar Gülseven; Cemil Oğretir; Tijen Onkol

doi:10.1016/j.saa.2008.11.023

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

Spectrochim Acta A Mol Biomol Spectrosc. 2009 May;72(4):801-10. doi: 10.1016/j.saa.2008.11.023. Epub 2008 Nov 25.

Authors

Erol Taşal¹, Isa Sidir, Yadigar Gülseven, Cemil Oğretir, Tijen Onkol

Affiliation

¹ Department of Physics, Eskişehir Osmangazi University, Turkey. etasal@ogu.edu.tr

PMID: 19138555
DOI: 10.1016/j.saa.2008.11.023

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Benzothiazoles / chemistry*
Humans
Molecular Conformation
Molecular Structure
Spectrum Analysis / methods*
Thermodynamics
Vibration

Substances

Benzothiazoles
benzothiazoline