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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
- 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.
- Subjects :
- Ethylene
Infrared
General Physics and Astronomy
Infrared spectroscopy
Charge (physics)
Photochemistry
chemistry.chemical_compound
Crystallography
chemistry
Physics::Atomic and Molecular Clusters
Molecule
Physics::Chemical Physics
Physical and Theoretical Chemistry
Tetrakis(dimethylamino)ethylene
Ground state
Vibrational spectra
Subjects
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