Authors: FangFang Wang Yi Wang BingQiang Wang YinFeng Wang Fang Ma ZhiRu Li
Publish Date: 2009/11/25
Volume: 52, Issue: 11, Pages: 1980-
Abstract
The optimized structure of the tetrathiafulvalence radicalcation dimer TTF·+TTF·+ with allreal frequencies is obtained at MP2/6311G level which exhibits the attraction between two molecular cation TTF·+ The new attraction interaction is a 20center2electron intermolecular covalent π/π bonding with a telescope shape The covalent π/π bonding has the bonding energy of about −21 kcal·mol−1 and is concealed by the Coulombic repulsion between two TTF·+ cations This intermolecular covalent attraction also influences the structure of the TTF·+ subunit ie its molecular plane is bent by an angle θ = 56° This work provides new knowledge on intermolecular interaction
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