Sheldon Daniel J, Parr Joseph M, Crimmin Mark R
Department of Chemistry, Molecular Sciences Research Hub, Imperial College London, London, W12 0BZ, UK.
Dalton Trans. 2024 Apr 16;53(15):6524-6528. doi: 10.1039/d4dt00636d.
Reaction of a series of HFCs with a main group reagent containing a Mg-Mg bond results in defluorination to form the corresponding magnesium fluoride complex. In the case of 1,1,1,2-tetrafluoroethane (HFC-134a) generation of the fluoride occurs alongside selective formation of 1,1-difluoroethene. DFT calculations have been carried out to better understand the selectivity and compare the barriers for sp C-F bond activation with sp C-H bond activation in this system.
一系列氢氟烃与含Mg-Mg键的主族试剂反应会导致脱氟,形成相应的氟化镁配合物。以1,1,1,2-四氟乙烷(HFC-134a)为例,在生成氟化物的同时会选择性地生成1,1-二氟乙烯。已进行密度泛函理论(DFT)计算,以更好地理解这种选择性,并比较该体系中sp C-F键活化与sp C-H键活化的能垒。