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

Author:

Casella Girolamo1ORCID,Carlotto Silvia23ORCID,Ribeiro Ana P.C.4ORCID,Martins Luísa M.D.R.S.4ORCID

Affiliation:

1. Dipartimento di Scienze della Terra e del Mare (DiSTeM), Università degli Studi di Palermo, Via Archirafi 22, I-90123 Palermo, Italy

2. Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo 1, I-35131 Padova, Italy

3. CNR ICMATE and INSTM, Dipartimento di Scienze Chimiche, Università di Padova, via Marzolo 1, I-35131 Padova, Italy

4. Centro de Química Estrutural, Institute of Molecular Sciences, Departamento de Engenharia Química, Instituto Superior Técnico, Universidade de Lisboa, 1049-001 Lisboa, Portugal

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.

Funder

Fundação para a Ciência e a Tecnologia

Università degli Studi di Palermo

Instituto Superior Técnico

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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