In 2022,Jia, Feiyun; Luo, Jiewei; Zhang, Bo published an article in Catalysis Science & Technology. The title of the article was 《Computational mechanism investigation of bismuth (BiIII/BiV) redox-catalyzed fluorination of arylboronic esters》.Recommanded Product: 24388-23-6 The author mentioned the following in the article:
Recently, the Cornella group has achieved bismuth redox-catalyzed fluorination of arylboronic esters by using heavier main group elements to simulate the transition metal catalytic cycle method. Despite the great efforts made by the exptl. group, details regarding the mechanism remained unclear. In this work, detailed DFT calculations were carried out to elucidate the principal features of this transformation. The results reveal the following: (1) the entire conversion is thermodynamically favorable, with a free energy decrease of 124.4 kcal mol-1; (2) the activator KF not only is beneficial to assisting the dissociation of BF3 on the bismuth catalyst to facilitate transmetallization, but may also be a potential promoter of BF4- dissociation in the reductive elimination step; (3) the sulfone fragment is favorable for reductive elimination; and (4) pyridyl fluoride may be responsible for the smooth progress of the oxidative addition In the part of experimental materials, we found many familiar compounds, such as 4,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane(cas: 24388-23-6Recommanded Product: 24388-23-6)
4,4,5,5-Tetramethyl-2-phenyl-1,3,2-dioxaborolane(cas: 24388-23-6) can be used as a substrate in the study of Suzuki–Miyaura coupling of various aryl iodides over SiliaCat Pd(0).Recommanded Product: 24388-23-6
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