Rational Computational Design of Systems Exhibiting Strong Halogen Bonding Involving Fluorine in Bicyclic Diamine Derivatives
Rational Computational Design of Systems Exhibiting Strong Halogen Bonding Involving Fluorine in Bicyclic Diamine Derivatives
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DOI：
10.1021/acs.joc.2c00497
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发表时间：
2022-06-05
影响因子：
3.6
通讯作者：
Lectka, Thomas
中科院分区：
文献类型：
--
作者：
Harry, Stefan Andrew;Vemulapalli, Srini;Lectka, Thomas
也许卤素键相互作用最有争议和最罕见的方面是化合物中氟作为卤素键供体的潜力。在这篇文章中，我们提供了明确和令人信服的例子，假设分子中的氟是强卤素键在亚稳态。特别值得注意的是受到Selectfluor启发的多环系统，其已被有争议地提出参与卤素键合。
Perhaps the most controversial and rare aspect of the halogen bonding interaction is the potential of fluorine in compounds to serve as a halogen bond donor. In this note, we provide clear and convincing examples of hypothetical molecules in which fluorine is strongly halogen bonding in a metastable state. Of particular note is a polycyclic system inspired by Selectfluor, which has been controversially proposed to engage in halogen bonding.