Abstract
Reliable assignments of most of the bands of vibrational molecular spectra suffer from ambiguous interaction of atomic displacements. Various experimental methods must be used to ascertain the assignment. By means of dichroic measurements of vibrational bands additional information can be obtained to reach this goal. Thus FT-IR ATR spectra of single crystals of Cd(DEDTC)2 were recorded. If the molecular site with respect to the crystallographic cell is taken into account, the symmetry of certain vibrational modes can be determined. For aC 2h factor group of the monoclinic cell it is possible to distinguish betweenA u andB u symmetry species by the different dichroic ratios of the vibrational bands. This method supports vibrational assignment being verified by force constant refinement calculations. As a result a correlation between molecular site, symmetry and dichroic ratios of vibrational modes of single crystals is presented.
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