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

20 November 2020, Version 2
This content is a preprint and has not undergone peer review at the time of posting.


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.


DFT calculation
CO2 reduction

Supplementary materials



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