Affiliation:
1. Mulliken Center for Theoretical Chemistry Clausius Institute of Physical and Theoretical Chemistry University of Bonn Beringstr. 4+6 53115 Bonn Germany
2. Department of Chemistry and Centre for Sustainable Chemistry Ghent University Building S3 Krijsglaan 281 9000 Ghent Belgium
3. Department of Physical Chemistry Faculty of Science and Technology University of Debrecen Egyetem tér 1 4032 Debrecen Hungary
Abstract
AbstractThe mechanism of metal‐N‐heterocyclic carbene (NHC) complex formation from imidazolium salts in the presence of weak bases was investigated through theoretical methods. Quantum chemical calculations revealed that the two bases considered here, sodium acetate and trimethylamine, both facilitate complex formation. In contrast to previous experiments, these calculations indicated a slightly lower barrier with the amine. Molecular dynamics simulations showed that the ionic nature of the [AuCl2]− and imidazolium ions, as well as the sodium acetate base keep these species associated in the reaction mixture through ion pairing. This pre‐association of the components produces those clusters that are essential for the metal complex formation reaction. The neutral amine, however, remains mostly separated from the other reaction partners, making it a significantly less effective base.
Funder
Deutsche Forschungsgemeinschaft
Fonds Wetenschappelijk Onderzoek
National Research, Development and Innovation Office
Magyar Tudományos Akadémia
Nemzeti Kutatási Fejlesztési és Innovációs Hivatal
Subject
General Chemistry,Catalysis,Organic Chemistry
Cited by
9 articles.
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