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Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2 A Computational Research

revised on 20.11.2020, 04:43 and posted on 20.11.2020, 07:44 by Yumiao Ma
The formal oxygen atom transfer (OAT) reaction with nitrogen heterocyclic carbenes (NHCs) as oxygen atom acceptor was designed and studied by density functional theory (DFT) calculations. Several properly designed NHCs were predicted to exhibit high reactivity towards the formal OAT reaction with aldehydes, in the presence of an intramolecular phosphine motif, which provides a new method to generate phosphorus ylide from aldehydes. Furthermore, the OAT reaction of NHCs with carbon dioxide (CO2) was predicted to occur at room temperature to release carbon monoxide, aided by an intramolecular nucleophile. These results may give insights about new methodologies for ylide preparation and CO2 reduction.


Email Address of Submitting Author


BSJ Institute


People's Republic of China

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest.

Version Notes

One methyl group in compound 1A15 (Figure 3 and TOC) is missed in the previous version. This typo has been corrected.


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