Journal
JOURNAL OF ORGANIC CHEMISTRY
Volume 79, Issue 24, Pages 11981-11987Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jo501837p
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Funding
- ICIQ Foundation
- MINECO [CTQ2011-27033, JCI-2011-10134]
- Severo Ochoa Excellence Accreditation [SEV-2013-0319]
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Several experimentally reported copper-, silver-, and gold-catalyzed carboxylation processes of terminal alkynes are studied with DFT methods to find out the mechanism ruling these transformations. The computational results indicate that the reaction follows a very similar pathway for all three metals: the crucial step involves the electrophilic attack of an unactivated carbon dioxide unit on a metal-s-acetylide complex. The calculations lead to the proposal of additional silver and gold catalytic systems that could perform this reaction at mild temperatures.
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