Reaction mechanism of the formation of N-methyl-N-[2-(diphenylphosphoryl)-ethyl]amide of diphenylphosphorylacetic acid-Reference-Cited by-同舟云学术

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

Published:2023-02-15 Issue:2 Volume:59 Page:211-216
ISSN:0514-7492
Container-title:Журнал органической химии
language:
Short-container-title:Žurnal organičeskoj himii

Author:

Kuznetsova A. A¹,Chachkov D. V²,Artyushin O. I³,Bondarenko N. A⁴⁵,Vereshchagina Ya. A.¹

Affiliation:

1. Kazan Federal University

2. 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”

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

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

5. National Research Centre “Kurchatov Institute”

Abstract

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.

Publisher

The Russian Academy of Sciences

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