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  • Title: Density functional theory study on characterization of 3-chloro-1,2-benzisothiazole.
    Author: Xavier RJ, Gobinath E.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2012 Jun; 91():248-55. PubMed ID: 22381799.
    Abstract:
    The FT-IR and FT-Raman spectra of 3-chloro-1,2-benzisothiazole (CBT) have been recorded and analyzed. Theoretical information on the optimized geometry, harmonic vibrational frequencies, infrared and Raman intensities were obtained by means of density functional theory (DFT) gradient calculations, using 6-311++G(d,p) basis set. Mulliken population analysis shows charge distribution on the molecule. Thermodynamic properties like entropy, heat capacity, zero point energy have been calculated for the molecule. The calculated HOMO and LUMO energies show the charge transfer occurs within the molecule. Stability of the molecule has been analyzed using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis. The results of the calculations were applied to simulated spectra of the title compound, which show the excellent agreement with the observed spectra.
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