Electronic and vibrational structures of countercation of tetrakis(dimethylamino)ethylene (TDAE)-C{sub 60}. Neutral and cationic states of TDAE

Journal Article · Thu Mar 07 04:00:00 EST 1996 · Journal of Physical Chemistry

DOI:https://doi.org/10.1021/jp952987a· OSTI ID:226757

Tanaka, Kazuyoshi; Sato, Tohru; Yamabe, Tokio ^[1]

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1. Kyoto Univ. (Japan)

The electronic and the vibrational structures of TDAE{sup n+} (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-C{sub 60} 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{sup +} species in the solid phase of TDAE-C{sub 60} and TDAE-C{sub 70}. 19 refs., 3 figs., 3 tabs.

• OSTI ID: 226757
• Journal Information: Journal of Physical Chemistry, Journal Name: Journal of Physical Chemistry Journal Issue: 10 Vol. 100; ISSN JPCHAX; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
40 CHEMISTRY
66 PHYSICS
99 GENERAL AND MISCELLANEOUS
CARBON COMPLEXES
ELECTRONIC STRUCTURE
FULLERENES
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
RAMAN SPECTRA
VIBRATIONAL STATES