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QTAIM and IRC studies for the evaluation of activation energy on the C=P, C=N and C=O Diels-Alder reaction

Authors
  • Hammoudan, Imad1
  • Chtita, Samir2
  • Riffi-Temsamani, Driss1
  • 1 Laboratory Physical Chemistry, Faculty of Sciences of Tetouan, University Abdelmalek Essaadi, Tetouan, Morocco
  • 2 Laboratory of Physical Chemistry of Materials, Faculty of Sciences Ben M'Sik, Hassan II University of Casablanca, PO Box 7955 Sidi Othman, Casablanca, Morocco
Type
Published Article
Journal
Heliyon
Publisher
Elsevier
Publication Date
Aug 19, 2020
Volume
6
Issue
8
Identifiers
DOI: 10.1016/j.heliyon.2020.e04655
PMID: 32904344
PMCID: PMC7452462
Source
PubMed Central
Keywords
License
Unknown

Abstract

Theoretical chemistry; Hetero diels-alder reaction, Phosphorus, Activation energy, QTAIM, IRC

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