We report the first ab initio computational study of the structural and electronic properties of BEDT–TTF charge transfer salts, which have wide ranging physical properties which are derived primarily from the packing of the donor-radical cations. The calculations accurately reproduce the observed crystal structure of the material and provide new information on the electronic structure of the (BEDT-TTF)[FeBr4] salt.
S. A. French, P. Day and C. R. A. Catlow, Chem. Commun., 1999, 2015 DOI: 10.1039/A906841D
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