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• W2320469460 abstract "The iridium-catalyzed borylation of mono- and disubstituted arenes and heteroarenes has been studied with density functional theory. The distortion/interaction model was employed to understand the origins of selectivities in these reactions. Computations revealed that the transition states for C–H oxidative addition are very late, resembling the aryl iridium hydride intermediate with a fully formed Ir–C bond. Consequently, the regioselectivity is mainly controlled by differences in the interaction energies between the iridium catalyst and arene carbon." @default.
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• W2320469460 date "2014-03-13" @default.
• W2320469460 modified "2023-10-17" @default.
• W2320469460 title "Distortion/Interaction Analysis Reveals the Origins of Selectivities in Iridium-Catalyzed C–H Borylation of Substituted Arenes and 5-Membered Heterocycles" @default.
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• W2320469460 doi "https://doi.org/10.1021/ja411699u" @default.
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