期刊
CRYSTAL GROWTH & DESIGN
卷 11, 期 8, 页码 3622-3628出版社
AMER CHEMICAL SOC
DOI: 10.1021/cg200603z
关键词
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资金
- Natural Science Foundation of China [20872057, 21072089]
- Natural Science Foundation of Henan Province [082300420040]
- Scientific Research Foundation for the Returned Overseas Chinese Scholars
- Ministry of Education of China [20091341]
- Natural Science Foundation of Henan Educational Committee [2010A150017]
The main purpose of this work is to extend the application of the symmetrical bifurcated halogen bond in crystal engineering. For this purpose, the optimization of this supramolecular synthon was performed first by using quantum mechanical calculations. The results obtained from theoretical calculations showed that 1,4-diiodotetrafluorobenzene, 1,10-phenanthroline-5,6-dione, and 4,4',6,6'-tetramethyl-2,2'-bipyrimidine are good candidates for the formation of the symmetrical bifurcated halogen bond. This was further confirmed by the successful synthesis of two cocrystals that are composed of the three compounds and formed mainly via symmetrical bifurcated halogen bonds. The good agreement between the theoretical design and the experimental synthesis also indicates that the quantum mechanical calculation can play an important role in increasing the probability of discovering useful supramolecular synthons.
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