Experimental charge density study into C-C s-interactions in a Binor-S rhodium complex.
Experimental charge density study into C-C s-interactions in a Binor-S rhodium complex.
复制标题
Binor-S 铑配合物中 C-C s 相互作用的实验电荷密度研究。
DOI：
10.1039/c1dt10303b
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发表时间：
2011
期刊：
影响因子：
--
通讯作者：
Sparkes HA
中科院分区：
文献类型：
--
作者：
Sparkes HA
含有（C-C）→M σ-相互作用的过渡金属配合物在催化、C-C键的活化和断裂等方面具有潜在的应用。充分表征含有这种（C-C）→M σ-相互作用的复合物中的成键和相互作用对于理解它们的化学行为至关重要。因此，对含有（C-C）→Rh相互作用的[Rh（Binor-S）（PCy 3）][HCB 11 Me 11]（Binor-S = 1，2，4，5，6，8-dimetheno-s-indacene）进行了高分辨的实验X射线电荷密度研究。数据进行了分析，使用贝德的“原子分子”（AIM）的方法，特别注意到铑中心周围的相互作用。结果表明，在固态下，σ（C-C）→Rh相互作用属于弱共价相互作用。这些结果得到了理论计算的支持。
Transition-metal complexes containing (C–C)→M σ-interactions have potential applications in both catalysis and the activation and cleavage of C–C bonds. Fully characterising the bonding and interactions in complexes containing such (C–C)→M σ-interactions is vital to understand their chemical behaviour. As a result a high-resolution experimental X-ray charge density study has been undertaken on [Rh(Binor-S)(PCy3)][HCB11Me11] (Binor-S = 1,2,4,5,6,8-dimetheno-s-indacene) which contains a (C–C)→Rh interaction. The data are analysed using Bader's “Atoms in Molecules” (AIM) approach with particular attention paid to the interactions around the rhodium centre. The results provide clear evidence for the σ(C–C)→Rh interaction in the solid-state which is classified as a weak covalent interaction. These results are supported by theoretical calculations.