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Identifying intermolecular atom⋯atom interactions that are not just bonding but also competitive
CrystEngComm ( IF 3.1 ) Pub Date : 2020-03-30 , DOI: 10.1039/d0ce00270d
Robin Taylor 1, 2, 3
Affiliation  

Bader's atoms-in-molecules theory holds that a bond path between an atom pair indicates a bonded interaction, including when the interaction is intermolecular. There is now considerable evidence from a variety of sources that this proposition is unreliable, not least when the bond path is observed in an experimental electron density distribution. In any case, to conclude that a weak interaction is bonding does not show that the interaction will be useful in crystal engineering. For this it must also be competitive, i.e. likely to win out over other interactions that might form when a crystal nucleates and grows. Database techniques have been developed for identifying interactions that are generally competitive in organic structures, or competitive in specific types of structures. They have also been applied to protein–ligand complexes. Representative results are discussed. As would be expected, the most competitive interactions are usually the strongest but this is not invariably the case.

中文翻译:

识别不仅键合而且具有竞争性的分子间原子相互作用

Bader的分子分子理论认为,原子对之间的键合路径表示键合的相互作用,包括相互作用是分子间的。现在,来自各种来源的大量证据表明,这种主张是不可靠的,尤其是在实验电子密度分布中观察到键路径时。无论如何,得出弱相互作用是键的结论并不表明该相互作用将在晶体工程中有用。为此,它还必须具有竞争力,可能会胜过晶体成核并生长时可能形成的其他相互作用。已经开发出用于识别通常在有机结构中具有竞争性或在特定类型的结构中具有竞争性的相互作用的数据库技术。它们也已应用于蛋白质-配体复合物。讨论了代表性的结果。可以预期,最具竞争性的互动通常是最强的,但并非总是如此。
更新日期:2020-04-24
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