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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study.
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Chemical bonding in pentaerythritol at very low temperature or at high pressure: an experimental and theoretical study.

机译：季戊四醇在低温或高压下的化学键合：一项实验和理论研究。

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摘要

Chemical bonding in the pentaerythritol crystal based on the experimental electron density at 15 (1) K, and theoretical calculations at the experimental molecular geometries obtained at room and low (15 K) temperatures have been analyzed and compared in terms of the topological analysis. Topological electron-density features corresponding to the high-pressure (1.15 GPa) geometry are also reported. In addition to the bond critical points (CPs) within the molecular layers, CPs between the atoms of different molecular layers have been located and the bonding character of these relatively weak interactions discussed. Atomic charges and energies have been integrated over the atomic basins delimited by the zero-flux surfaces, and the intermolecular interaction energies have been calculated. The interaction between molecular layers in the crystal becomes stronger both at very low temperature and high pressure, as demonstrated by the more negative intermolecular interaction energies, higher electron density and energy density values at the CPs, and sharper electronic-energy density profiles.
机译：根据拓扑分析，对季戊四醇晶体中基于15（1）K的实验电子密度的化学键合以及在室温和低温（15 K）下获得的实验分子几何结构的理论计算进行了分析和比较。还报告了对应于高压（1.15 GPa）几何形状的拓扑电子密度特征。除了分子层内的键临界点（CP）外，还确定了不同分子层的原子之间的CP，并讨论了这些相对较弱的相互作用的键合特性。原子电荷和能量已经被零通量表面所界定的原子盆上的分子积分，并且已经计算了分子间相互作用能。晶体中分子层之间的相互作用在非常低的温度和高压下都变得更强，如分子间相互作用能更负，CP处更高的电子密度和能量密度值以及更清晰的电子能量密度分布所证明。

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