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使用MP2/6-311G方法得到了四硫富瓦烯自由基正离子二聚体(TTF·+-TTF·+)能量极小点的结构.这显示这种正离子间的吸引作用存在.这种新的吸引作用是望远镜形状的20中心2电子分子间共价π/π键.这种共价π/π键的键能约为-21kcal·mol-1,它被正离子间的库伦排斥作用掩盖.有负离子围绕的四硫富瓦烯自由基正离子二聚体(TTF·+-TTF·+)体系是稳定的.
The MP2 / 6-311G method was used to obtain the energy minima of TTF · + -TTF · +, which shows the attraction between the positive ions. The new attractive attraction is the covalent π / π bond between two electron molecules in the center of the telescope shape 20. This covalent π / π bond has a bond energy of about -21 kcal · mol -1, which is repelled by the coulombs between the positive ions The effect is masked. The system of tetrakisulfo-fulvene free radical cation dimers (TTF · + -TTF · +) surrounded by negative ions is stable.