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A computational study of the water-catalyzed formation of NH2CH2OH by Delphine Courmier; Fabrice Gardebien; Christian Minot; Alain St-Amant is a Physics and Astronomy article available to read on EtoBox.

What is A computational study of the water-catalyzed formation of NH2CH2OH about?

The reaction of formaldehyde with ammonia to generate NH 2 CH 2 OH, an amino acid precursor, is studied at the CCSD(T)/6-311+G\*\*//B3LYP/6-311+G\*\* and CCSD(T)/6-311+G\*\*//MP2/6-311+G\*\* levels. The addition of one, two, and three water molecules is studied. Regardless, the reaction mechanism always consists of a nucleophilic attack of the carbon by the lone pair on the nitrogen accompanied by the simultaneous transfer of a proton to the formaldehyde oxygen. With water present, this proton transfer occurs via a chain of proton transfers. For one, and then two, water molecules, the activation energy is lowered. Addition of a third water molecule does not lower it further.

Who reads A computational study of the water-catalyzed formation of NH2CH2OH?

Author

Delphine Courmier; Fabrice Gardebien; Christian Minot; Alain St-Amant

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

2005

Language

EN

Field

Physics and Astronomy (Physical Sciences)