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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >A structural study of a three-membered linear metal chain compound at elevated pressure
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A structural study of a three-membered linear metal chain compound at elevated pressure

机译：高压下三元线性金属链化合物的结构研究

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Single crystal X-ray diffraction studies of the symmetrical molecular wire compound Co_3(dpa)_4Cl_2?(dcm) have been performed up to a pressure of 3.6 GPa using both synchrotron and conventional sources. It is found that the terminal Co-Cl bond distance initially increases by 0.013(4) ? at 0.32 GPa after which it continuously decreases. Extensive theoretical calculations show that population of a thermally excited state containing increased Co-Cl anti-bonding character is a possibility at 0.32 GPa. The relative occupancy of the disordered dcm solvent molecule changes significantly with pressure and this is explained by the analysis of void spaces and Hirshfeld surfaces at different pressures. At 3.2 GPa, fingerprint plots derived from Hirshfeld surfaces indicate that neighbouring metal chain compounds approach each other such that short H?H interactions appear.
机译：使用同步加速器和常规光源对对称分子线化合物Co_3（dpa）_4Cl_2δ（dcm）进行了单晶X射线衍射研究。发现末端Co-Cl键的距离最初增加了0.013（4）Ω。在0.32 GPa时，它会持续降低。大量的理论计算表明，在0.32 GPa时，可能会出现含有增强的Co-Cl抗键性的热激发态。无序dcm溶剂分子的相对占有率随压力而显着变化，这可以通过分析不同压力下的空隙空间和Hirshfeld表面来解释。在3.2 GPa处，从Hirshfeld表面得出的指纹图表明，相邻的金属链化合物彼此靠近，从而出现短的H2H相互作用。

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