Reaction mechanism of the formation of N-methyl-N-[2-(diphenylphosphoryl)-ethyl]amide of diphenylphosphorylacetic acid

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Resumo

The reaction mechanism of the formation of N -methyl-substituted diphenylphosphorylacetic acid amide was studied by DFT. According to theoretical calculations, at the first stage, explicit allowance for the solvent makes it possible to reduce the activation energy of three elementary stages of the interaction of trichlorophosphine with diphenylphosphorylacetic acid; at the second stage, the interaction of diphenylphosphorylacetic acid chloride with a phosphoryl-containing amine proceeds in one elementary stage.

Sobre autores

A. Kuznetsova

Kazan Federal University

Email: yavereshchagina@yahoo.com

D. Chachkov

Kazan Department of Joint Supercomputer Center of Russian Academy of Sciences - Branch of Federal State Institution “Scientific Research Institute for System Analysis of the RAS”

Email: yavereshchagina@yahoo.com

O. Artyushin

A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences

Email: yavereshchagina@yahoo.com

N. Bondarenko

Institute of Chemical Reagents and High Purity Chemical Substances of National Research Centre “Kurchatov Institute”;National Research Centre “Kurchatov Institute”

Email: yavereshchagina@yahoo.com

Ya. Vereshchagina

Kazan Federal University

Email: yavereshchagina@yahoo.com

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