Supramolecular Hierarchy among Halogen-Bond Donors
Supramolecular Hierarchy among Halogen-Bond Donors
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DOI：
10.1002/chem.201302162
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发表时间：
2013-11-25
影响因子：
4.3
通讯作者：
Resnati, Giuseppe
中科院分区：
文献类型：
--
作者：
Aakeroey, Christer B.;Baldrighi, Michele;Resnati, Giuseppe
通过结构化学，振动光谱和理论的结合，我们系统地研究了一系列的ditopic卤素键（XB）供体的相对结构指导的重要性。评价了六个XB供体的分子静电势表面，其允许基于电荷的排名。每个分子，然后共结晶与21 XB受体和结果已经使得有可能映射出的超分子景观描述的竞争之间的I/Br-乙炔基捐助者，全氟化的I/Br捐助者，和I/Br-苯基为基础的捐助者。研究结果为定向卤键驱动的合成晶体工程提供了实际指导。
Through a combination of structural chemistry, vibrational spectroscopy, and theory, we have systematically examined the relative structure-directing importance of a series of ditopic halogen-bond (XB) donors. The molecular electrostatic potential surfaces of six XB donors were evaluated, which allowed for a charge-based ranking. Each molecule was then co-crystallized with 21 XB acceptors and the results have made it possible to map out the supramolecular landscape describing the competition between I/Br-ethynyl donors, perfluorinated I/Br donors, and I/Br-phenyl based donors. The results offer practical guidelines for synthetic crystal engineering driven by robust and directional halogen bonds.