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A covalent attraction between two molecular cation TTF·+ |
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| Authors: | Wang FangFang Wang Yi Wang BingQiang Wang YinFeng Ma Fang Li ZhiRu |
| Institution: | 1.State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China ;2.Basic Course of Public Security Department, China Criminal Police University, Shenyang, 110035, China ; |
| Abstract: | The optimized structure of the tetrathiafulvalence radical-cation dimer (TTF·+-TTF·+) with all-real frequencies is obtained at MP2/6-311G level, which exhibits the attraction between two molecular cation TTF·+. The new attraction interaction is a 20-center-2-electron 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, i.e., its molecular plane is bent by an angle θ = 5.6°. This work provides new knowledge on intermolecular interaction. |
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