A density functional theory investigation of the PPh3-catalyzed formation of amides from benzoic acid was explored. The results confirm the involvement of a phosphonium intermediate that is crucial to activate the carboxylate for nucleophilic acyl substitution.

Computational investigation on the Mechanism of amide bond formation by using phosphine-based redox catalysis

M. E. Alberto;RUSSO, Nino;TOSCANO, Marirosa
2015

Abstract

A density functional theory investigation of the PPh3-catalyzed formation of amides from benzoic acid was explored. The results confirm the involvement of a phosphonium intermediate that is crucial to activate the carboxylate for nucleophilic acyl substitution.
amides · density functional theory · · ; redox chemistry; ligation ·phosphanes
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11770/143150
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