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Title: Simulation of the infrared spectra of thioacetamide by the extended molecular mechanics method
Authors: Sathyanarayana, D N
Ganeshsrinivas, E
Issue Date: Sep-2002
Publisher: NISCAIR-CSIR, India
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 ex periment. The vibrational frequencies and infrared absorption intensities for the isotopic molecules 13CH3CSNH2, CH3CS15NH2 and 13CH3CSND2 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.
Page(s): 1777-1783
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.41A(09) [September 2002]

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