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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

Authors :
P. Umek
Ales Omerzu
J. Papavassiliou
K. I. Pokhodnia
D. Mihailovič
Source :
The Journal of Chemical Physics. 110:3606-3611
Publication Year :
1999
Publisher :
AIP Publishing, 1999.

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.

Details

ISSN :
10897690 and 00219606
Volume :
110
Database :
OpenAIRE
Journal :
The Journal of Chemical Physics
Accession number :
edsair.doi...........29be98aa8384152d1059d7d753652c0e
Full Text :
https://doi.org/10.1063/1.478233