A major cause of defects during the synthesis of metal–organic frameworks (MOFs) is the thermostructural behavior of the precursors used. In article number 2000092, Vassiliki‐Alexandra Glezakou, Matteo Salvalaglio, and co‐workers use enhanced sampling methods to evaluate the flexibility of MIL‐101(Cr) half‐secondary building units (SBUs) in solution. They find that the interplay between enthalpy and entropy determines the most probable conformational state for such precursors, highlighting the importance of explicitly considering entropic effects when estimating the relative stability of different conformers of SBUs.

中文翻译：

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金属有机框架：关于焓和熵贡献在MIL-101（Cr）二级建筑单元的构象自由能景观中的作用（Adv。Theory Simul。12/2020）

金属有机骨架（MOF）合成过程中出现缺陷的主要原因是所用前体的热结构行为。Vassiliki-Alexandra Glezakou，Matteo Salvalaglio和同事在文章编号2000092中使用增强的采样方法来评估解决方案中MIL-101（Cr）半中等建筑单位（SBU）的灵活性。他们发现，焓和熵之间的相互作用决定了此类前体的最可能构象状态，突显了在估计不同SBU构象异构体的相对稳定性时明确考虑熵效应的重要性。