Abstract

The infrared spectra of monothiodiacetamide (MTDA, CH3CONHCSCH3) and its N-deuterated compound in solution, solid state and at low temperature are measured. Normal coordinate analysis for the planar vibrations ofMTDA-d 0 and −d 1 have been performed for the two most probablecis-trans-CONHCS-or-CSNHCO-conformers using a simpleUrey-Bradley force function. The conformation ofMTDA derived from the vibrational spectra is supported by the all valence CNDO/2 molecular orbital method. The vibrational assignments and the electronic structure ofMTDA are also given.

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