Extremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge,The Journal of Physical Chemistry A

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Extremely Strong Halogen Bond. The Case of a Double-Charge-Assisted Halogen Bridge
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-05-29 00:00:00 , DOI: 10.1021/acs.jpca.8b03735
Małgorzata Domagała ₁ , Aneta Lutyńska ₁ , Marcin Palusiak ₁

Affiliation

The stable model of a double (±)charge-assisted halogen bridge has been built on the basis of searches of the Crystal Structure Database. The model, investigated by DFT theory, consists of quinuclidine-like cation derivatives and a set of simple anions. These charged fragments form halogen-bonded complexes of which the energy of complexation in some cases reaches 100 kcal/mol. Even for such strong interactions, the QTAIM characteristics are similar to those of the more classic, relatively weak halogen bonds. An important effect of complexation is the charge transfer measured by means of QTAIM and NBO. It can also be supposed, on the basis of detailed structural and QTAIM analysis, that the delocalization of the charge in a quinuclidine moiety occurs through space and not necessarily along formal bonds. The analysis of only partially charged and fully neutral counterparts of a double (±)charge-assisted halogen bridge shows significantly weaker bonding, being less than 10 kcal/mol.

中文翻译：

极强的卤素键。双电荷辅助卤素桥的情况

在晶体结构数据库的搜索基础上，建立了双（±）电荷辅助卤素桥的稳定模型。通过DFT理论研究的模型由奎尼丁样阳离子衍生物和一组简单的阴离子组成。这些带电的片段形成卤素键合的配合物，在某些情况下，其配合能达到100 kcal / mol。即使具有如此强的相互作用，QTAIM特性也与更经典，相对较弱的卤素键相似。络合的重要作用是通过QTAIM和NBO测得的电荷转移。根据详细的结构和QTAIM分析，还可以认为奎宁环部分中电荷的离域是通过空间发生的，而不一定是通过形式键发生的。

更新日期：2018-05-29

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