How CuCl and CuCl2 Insert into C-N Bonds of Diazo Compounds: An Electronic Structure and Mechanistic Study

Fengyu Li, John Zenghui Zhang, Fei Xia

Research output: Contribution to journalArticle

Abstract

The transition-metal Cu catalysts CuCl and CuCl2 have been widely employed to catalyze a series of chemical reactions with diazo compounds because of their high efficiency and selectivity. However, how to yield the active Cu carbene species from the Cu catalysts and diazo compounds still remains unclear. In this work, we performed a comprehensive theoretical investigation on the electronic structures of CuCl and CuCl2 in solution. The results indicate that the most stable structures for CuCl and CuCl2 are dimer and monomer, respectively. The C-N bond insertion of aryldiazoacetate by CuCl yields a stable bimetallic carbene species, which differs from the monometallic carbene generated from CuCl2

Original languageEnglish (US)
Pages (from-to)2029-2035
Number of pages7
JournalJournal of Physical Chemistry A
Volume124
Issue number10
DOIs
StatePublished - Mar 12 2020

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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