Computational characterization of the mechanism for coinage-metal-catalyzed carboxylation of terminal alkynes

Jesús Jover, Feliu Maseras

Research output: Contribution to journalArticleResearchpeer-review

32 Citations (Scopus)

Abstract

© 2014 American Chemical Society. 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-σ-acetylide complex. The calculations lead to the proposal of additional silver and gold catalytic systems that could perform this reaction at mild temperatures. (Figure Presented).
Original languageEnglish
Pages (from-to)11981-11987
JournalJournal of Organic Chemistry
Volume79
Issue number24
DOIs
Publication statusPublished - 19 Dec 2014

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