Rational Computational Design of Systems Exhibiting Strong Halogen Bonding Involving Fluorine in Bicyclic Diamine Derivatives,The Journal of Organic Chemistry

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Rational Computational Design of Systems Exhibiting Strong Halogen Bonding Involving Fluorine in Bicyclic Diamine Derivatives
The Journal of Organic Chemistry ( IF 3.3 ) Pub Date : 2022-06-05 , DOI: 10.1021/acs.joc.2c00497
Stefan Andrew Harry ₁ , Srini Vemulapalli ₂ , Travis Dudding ₂ , Thomas Lectka ₁

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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.

中文翻译：

双环二胺衍生物中氟的强卤键系统的合理计算设计

卤素键相互作用最有争议和最罕见的方面可能是化合物中氟作为卤素键供体的潜力。在本说明中，我们提供了清晰且令人信服的假设分子示例，其中氟在亚稳态下具有强卤素键。特别值得注意的是受 Selectfluor 启发的多环系统，该系统曾有争议地提出参与卤素键合。

更新日期：2022-06-05

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