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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 34(25), p. 22775-22781, 2023

DOI: 10.1039/d3cp02024j

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The reaction of acetonitrile with hydrogen peroxide in alkaline medium: a DFT mechanistic study of green production of amides

Journal article published in 2023 by Girolamo Casella ORCID, Silvia Carlotto ORCID, Ana P. C. Ribeiro ORCID, Luísa M. D. R. S. Martins ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

The formation of acetamide from ACN + H2O2 in alkaline medium has been investigated at the DFT level. The role of pH and temperature, and the determination of the rate determining step were discussed on the basis of early experimental data.