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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies
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Structural Properties of Nickel Dimethylglyoxime at High Pressure: Single-Crystal X-ray Diffraction and DFT Studies

机译：二甲基乙二肟镍在高压下的结构性质：单晶X射线衍射和DFT研究

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Structural changes in nickel dimethylglyoxime (Ni(dmg)2) were followed by single-crystal X-ray diffraction in a diamond-anvil cell (DAC) at pressures up to 5.1 GPa, that is, in the pressure range through the major color change point (2 GPa), but before the phase transition at 7.4 GPa. Significant average compression (~4%/GPa) was observed, with anisotropic, but continuous and monotonic lattice strain. The maximum compression was observed for the direction perpendicular to planar layers of Ni(dmg)2 and thus corresponds to decreasing the shortest contacts between nickel cations. Compression within the layers was not so pronounced as the compression between the layers. The structure and dynamics of the short O—H···O hydrogen bond connecting the adjacent dimethylglyoxime ligands were investigated by periodic DFT calculations and showed evidence of a flat, asymmetric single-well proton potential facilitating large-amplitude proton oscillations. The proton motion appears to be coupled to the dynamics of the adjacent methyl groups, resulting in the increased asymmetry of the hydrogen bond at higher pressures.
机译：在二甲基乙二肟镍（Ni（dmg）2）的结构变化之后，在高达5.1 GPa的压力下，即在通过主要颜色变化的压力范围内，在金刚石-铁砧单元（DAC）中进行单晶X射线衍射。点（2 GPa），但在7.4 GPa的相变之前。观察到明显的平均压缩（〜4％/ GPa），具有各向异性，但连续且单调的晶格应变。在垂直于Ni（dmg）2的平面层的方向上观察到最大压缩，因此对应于减少镍阳离子之间的最短接触。层内的压缩不如层间的压缩明显。通过周期性DFT计算研究了连接相邻二甲基乙二肟配体的短OH···O氢键的结构和动力学，并显示了平坦，不对称的单阱质子势能促进大幅度质子振荡的证据。质子运动似乎与相邻甲基的动力学有关，导致在较高压力下氢键的不对称性增加。

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