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P-ISSN: 2349-8528, E-ISSN: 2321-4902   |   Impact Factor: GIF: 0.565 NAAS Rating: 5.31 NEW

International Journal of Chemical Studies

Vol. 2, Issue 6 (2015)
Ab initio and Density functional theory studies of vibrational spectra, and assignment of fundamental modes of Benzothiazole


Author(s): N. Surendra Babu

Abstract: The optimized geometry, wavenumber, polarizability and several thermodynamic properties ofrnBenzothiazole were studied using ab initio HF/cc-pVDZ and DFT/cc-pVDZ basis set methods. Thernthermodynamic properties of the title compound have been computed. A complete vibrational assignmentrnaided by the theoretical harmonic wave number analysis was proposed. From the optimized structures,rnHOMO–LUMO energy gap and geometrical parameters were derived.

Pages: 09-13  |  959 Views  16 Downloads

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How to cite this article:
N. Surendra Babu. Ab initio and Density functional theory studies of vibrational spectra, and assignment of fundamental modes of Benzothiazole. Int J Chem Stud 2015;2(6):09-13.
International Journal of Chemical Studies