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Computational Studies of Alkane C-H Functionalization by Main-Group Metals Computational Studies of Alkane C-H Functionalization by Main-Group Metals Computational Studies of Alkane C-H Functionalization by Main-Group Metals
2016
unpublished
The most efficient homogeneous catalysts for hydroxylation of light alkanes utilize transition metals in superacid solvent and operate by tandem electrophilic C-H activation/metal-alkyl (M-R) functionalization. An emerging alternative strategy to transition metals is the use of high-oxidation state main-group metals (e.g. Tl III , Pb IV , I III) that hydroxylate light alkanes. This dissertation reports density-functional theory calculations that reveal the mechanisms, reactivity, and
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