Formation Mechanism of Alkyl Nitrites, Valuable Intermediates in C1-Upgrading Chemistry and Oxidation Processes

Abstract

In this contribution we use computational tools to investigate the reaction of alcohol substrates with reactive nitrogen oxide species such as N2O3 and N2O4, leading to the formation of alkyl nitrites. These nitrites are interesting intermediates which can be processed to various valuable chemicals such as ketones/aldehydes and dimethyl oxalate while regenerating NO x . As such, NO x is used as an oxidation mediator, converting alcohol substrates to more reactive nitrites which can be selectively converted to more desired compounds, closing a catalytic cycle in NO x species.