Wang Yong, Xu Zheng, Gao Yan, Zhang Liqun, Li Haoran
Department of Chemistry, Zhejiang University, Hangzhou 310027, People's Republic of China.
J Phys Chem A. 2009 Jun 25;113(25):7097-102. doi: 10.1021/jp9008916.
The interaction of cation/benzene complexes (cation = Na(+), Li(+), K(+)) was calculated by using the density functional theory (DFT). The calculated results suggested that the C-H bonds were strengthened and the C-C bonds were weakened in cation/benzene complexes in comparison to that in free benzene. This conclusion was confirmed by the changes in the stretching frequencies. The redistribution of the charges and the rehybridization analysis of the C-H and C-C bonds gave a further understanding. Similar phenomena have also been found in cation/perfluorobenzene, cation/naphthalene, cation/toluene, and cation/aniline systems.
采用密度泛函理论（DFT）计算了阳离子/苯配合物（阳离子 = Na⁺、Li⁺、K⁺）之间的相互作用。计算结果表明，与游离苯相比，阳离子/苯配合物中的C-H键增强，C-C键减弱。这一结论通过伸缩频率的变化得到了证实。电荷的重新分布以及C-H和C-C键的重新杂化分析给出了进一步的认识。在阳离子/全氟苯、阳离子/萘、阳离子/甲苯和阳离子/苯胺体系中也发现了类似现象。
