Abstract
The molecular structure and vibrational spectra of the different oxidation states of tetrakis(dimethylamino)ethylene (TDAE) are calculated using structural optimization and normal-mode calculations. The predictions are compared with x-ray structural data and infrared spectra of TDAE, TDAE-C60 and (TDAE)(Cl)2. The C–N stretch vibration frequency and axial torsional angle are shown to be sensitive indicators of the charge state of the molecule. TDAE+, which occurs in TDAE-C60 is found to have a near-degenerate configurational ground state.
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