期刊
ORGANIC & BIOMOLECULAR CHEMISTRY
卷 18, 期 44, 页码 9065-9071出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0ob01414a
关键词
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资金
- National Natural Science Foundation of China [51961135104, 21672001, 21732006, 51821006]
- National Key R&D Program of China [2017YFA0303502]
The Cu(i) catalyzed carboxylation of the C-F bond recently reported by Yu and co-workers is an excellent method for the construction of complex fluoroacrylate compounds with high regioselectivity. In the present study, theoretical calculations were carried out to investigate the detailed mechanism of the catalytic cycle and the origin of regioselectivity. The calculation results reveal that the overall catalytic cycle proceeds via the migratory insertion of difluoroalkene on the boryl-Cu(i) species, syn beta-F elimination, transmetalation, and carboxylation steps. The rate determining step is the carboxylation step, and the migration insertion is the regioselectivity determining step. The regioselectivity for 2,1-insertion is consistent with Yu's experiment, and is determined by both steric and electronic effects.
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