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首页> 外文期刊>Nature reviews Cancer >Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces
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Phenol and Toluene Stacking Interactions, Including Interactions at Large Horizontal Displacements. Study of Crystal Structures and Calculation of Potential Energy Surfaces

机译：苯酚和甲苯堆叠相互作用，包括在大水平位移处的相互作用。 晶体结构研究与潜在能源表面的计算

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摘要

The study of crystal structures from the Cambridge Structural Database (CSD) shows that most of p-phenol/p-phenol and toluene/toluene stacking interactions are at large horizontal displacements (offsets) as well as benzene/benzene interactions. The interactions at large horizontal displacements are stabilized by the addition of simultaneous interactions in supramolecular structures in crystals. The stacking p-phenol/p-phenol tends to be orientated in a parallel and antiparallel fashion, while stacking toluene/toluene is almost all in an antiparallel orientation. It is in accordance with calculated interaction energies. Namely, the strongest interaction energies for parallel and antiparallel phenol/phenol dimers are -5.12 and -4.40 kcal/mol, at offsets of 1.5 and 3.0 angstrom, respectively, while for parallel and antiparallel toluene/toluene dimers, energies are -3.98 and -5.39 kcal/mol, at offsets of 3.0 angstrom. These interactions are stronger than benzene/benzene stacking (-2.85 kcal/mol), as a consequence of the presence of the substituents. Similar to benzene/benzene stacking, interactions for phenol/phenol and toluene/toluene stacking at large offsets (4.0 angstrom) can be strong, stronger than -2.0 kcal/mol.
机译：来自剑桥结构数据库（CSD）的晶体结构的研究表明，大部分对酚/苯酚和甲苯/甲苯堆叠相互作用是大的水平位移（偏移）以及苯/苯相互作用。通过在晶体中添加同时相互作用，稳定大水平位移的相互作用。堆叠的p-酚/苯酚倾向于以平行和反平行的方式定向，同时堆叠甲苯/甲苯几乎都处于反平行取向。它符合计算的交互能量。即，平行和反平行苯酚/苯酚二聚体的最强的相互作用能量为-5.12和-4.40 kcal / mol，分别为1.5和3.0埃的偏移，同时对于平行和反平行的甲苯/甲苯二聚体，能量为-3.98和 - 5.39千卡/摩尔，在3.0埃的偏移量。由于取代基的存在，这些相互作用比苯/苯堆叠（-2.85kcal / mol）强。与苯/苯堆叠类似，在大型偏移（4.0埃）的苯酚/苯酚和甲苯/甲苯堆叠的相互作用可以很强，强于-2.0kcal / mol。

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