Alkorta Ibon, Quiñonero David, Garau Carolina, Frontera Antonio, Elguero José, Deyà Pere M
Instituto de Química Médica, CSIC, Juan de la Cierva 3, E-28006 Madrid, Spain.
J Phys Chem A. 2007 Apr 26;111(16):3137-42. doi: 10.1021/jp070324a. Epub 2007 Mar 31.
In this manuscript we report high-level ab initio (RI-MP2(full)/6-31++G**) and DFT (B3LYP/ 6-31++G** and MPWB1K/6-31++G**) calculations on complexes between the bis(arene)chromium complex (eta6-C6H6)(eta6C6F6)Cr(0) (1) and cations/anions. This interesting molecule 1, which is synthetically available, exhibits a dual binding mode to anions and cations, with interaction energies similar to those previously reported for benzene with cations and hexafluorobenzene with anions. In addition, the simultaneous interaction with cations and anions is also studied.
在本论文中，我们报告了对双（芳烃）铬配合物(η⁶-C₆H₆)(η⁶-C₆F₆)Cr(0) (1)与阳离子/阴离子形成的配合物进行的高水平从头算（RI-MP2(full)/6-31++G**）和密度泛函理论（DFT）（B3LYP/6-31++G和MPWB1K/6-31++G）计算。这种有趣的分子1可通过合成得到，它对阴离子和阳离子表现出双重结合模式，其相互作用能与之前报道的苯与阳离子以及六氟苯与阴离子的相互作用能相似。此外，还研究了其与阳离子和阴离子的同时相互作用。
