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Simulation of the infrared spectra of thioacetamide by the extended molecular mechanics method

Sathyanarayana, DN and Ganeshsrinivas, E (2002) Simulation of the infrared spectra of thioacetamide by the extended molecular mechanics method. In: Indian Journal of Chemistry - Section A: Inorganic, Physical, Theoretical and Analytical Chemistry, 41 (9). pp. 1777-1783.

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Abstract

The infrared spectrum of the matrix-isolated species of thioacetamide has been simulated using the extended molecular mechanics method. The equilibrium structure, vibrational frequencies, dipole moment and infrared absorption intensities of thioacetamide have been calculated in good agreement with the experiment. The vibrational frequencies and infrared absorption intensities for the isotopic molecules (CH2CSNH2)-C-13, (CH3CSNH2)-N-15 and (CH2CSND2)-C-13 have also been calculated consistent with the experiment. The infrared spectra of the matrix isolated species of N- and C- deuterated isotopomers of thioacetamide, CH3CSND2 and CD3CSNH2 have also been simulated in satisfactory agreement with the experimental spectra.

Item Type: Journal Article
Additional Information: Copyright of this article belongs to National Institute of Science Communication and Information Resources.
Department/Centre: Division of Chemical Sciences > Inorganic & Physical Chemistry
Date Deposited: 28 Jul 2011 07:03
Last Modified: 28 Jul 2011 07:03
URI: http://eprints.iisc.ernet.in/id/eprint/39399

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