Riel Asia Marie S, Jessop Morly J, Decato Daniel A, Massena Casey J, Nascimento Vinicius R, Berryman Orion B
Department of Chemistry and Biochemistry, University of Montana, 32 Campus Dr, Missoula, MT 59812, USA.
Acta Crystallogr B Struct Sci Cryst Eng Mater. 2017 Apr 1;73(Pt 2):203-209. doi: 10.1107/S2052520617001809. Epub 2017 Mar 29.
The halogen bond (XB) is a topical noncovalent interaction of rapidly increasing importance. The XB employs a soft' donor atom in comparison to the hard' proton of the hydrogen bond (HB). This difference has led to the hypothesis that XBs can form more favorable interactions with `soft' bases than HBs. While computational studies have supported this suggestion, solution and solid-state data are lacking. Here, XB soft-soft complementarity is investigated with a bidentate receptor that shows similar associations with neutral carbonyls and heavy chalcogen analogs. The solution speciation and XB soft-soft complementarity is supported by four crystal structures containing neutral and anionic soft Lewis bases.
卤键（XB）是一种重要性迅速增加的热门非共价相互作用。与氢键（HB）的“硬”质子相比，XB采用“软”供体原子。这种差异导致了一种假说，即与HB相比，XB能与“软”碱形成更有利的相互作用。虽然计算研究支持了这一观点，但缺乏溶液和固态数据。在这里，用一种与中性羰基和重硫属元素类似物表现出相似缔合作用的双齿受体研究了XB的软-软互补性。含有中性和阴离子软路易斯碱的四种晶体结构支持了溶液物种形成和XB的软-软互补性。
