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Electronic and Vibrational Structures of Countercation of Tetrakis(dimethylamino)ethylene (TDAE)−C 60 . Neutral and Cationic States of TDAE

1996; American Chemical Society; Volume: 100; Issue: 10 Linguagem: Inglês

10.1021/jp952987a

1541-5740

Kazuyoshi Tanaka, Tohru Sato, Tokio Yamabe,

Molecular Junctions and Nanostructures

The electronic and the vibrational structures of TDAEn+ (n = 0−2), where TDAE is tetrakis(dimethylamino)ethylene, have been first studied by the ab initio molecular orbital (MO) method with the 3-21G basis set. This TDAE molecule is of interest since it forms a ferromagnetic salt TDAE-C60 but its electronic structure has never been reported. Comparison of the present vibrational analysis with the Raman spectral observation has confirmed that there is only the TDAE+ species in the solid phase of TDAE-C60 and TDAE−C70.