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A structural and infrared study of the charge states of tetrakis (dimethylamino)ethylene (TDAE) in TDAE-C60 and (TDAE)(Cl)2

1999; American Institute of Physics; Volume: 110; Issue: 7 Linguagem: Inglês

10.1063/1.478233

1520-9032

K.I. Pokhodnia, Joannis Papavassiliou, Polona Umek, A. Omerzu, D. Mihailović,

Organic Electronics and Photovoltaics

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.