Theoretical Study of Copper Acetonitrile Effects on Parr Functions Indices and Regioselectivity Using Density Functional Theory (DFT)
- Authors: Adib Ghaleb 1, Aouidate A.1, Lakhlifi T.1, Bouachrine M.2, Maghat H.3, Sbai A.1
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Affiliations:
- Molecular Chemistry and Natural Substances Laboratory, School of Science, Moulay Ismail University
- EST, Moulay Ismail University
- Laboratory of Chemistry and Biology Applied to the Environment, School of Science, Moulay Ismail University
- Issue: Vol 92, No 12 (2018)
- Pages: 2464-2471
- Section: Chemical Kinetics and Catalysis
- URL: https://journals.rcsi.science/0036-0244/article/view/170250
- DOI: https://doi.org/10.1134/S0036024418120038
- ID: 170250
Cite item
Abstract
Copper-catalyzed azide–alkyne cycloaddition (CuAAC) is a straightforward way for making covalent connections between building blocks containing various functional groups. It is widely used in organic synthesis, medicinal chemistry, polymer chemistry, and bioconjugation applications. Using copper acetonitrile as catalyst for click reactions (CuAAC) lead to a non-concerted reaction, and affect Parr functions indices to determine the polar sites, therefore predict the favorable regioisomer (1,4-regioisomer) and explain the contradiction obtained to the experimental results. The huge difference of activation barriers between catalyzed and uncatalyzed reaction indicate that is a selective reaction.
About the authors
Adib Ghaleb
Molecular Chemistry and Natural Substances Laboratory, School of Science,Moulay Ismail University
Author for correspondence.
Email: adib.ghaleb@gmail.com
Morocco, Meknes
Adnane Aouidate
Molecular Chemistry and Natural Substances Laboratory, School of Science,Moulay Ismail University
Email: adib.ghaleb@gmail.com
Morocco, Meknes
Tahar Lakhlifi
Molecular Chemistry and Natural Substances Laboratory, School of Science,Moulay Ismail University
Email: adib.ghaleb@gmail.com
Morocco, Meknes
Mohammed Bouachrine
EST, Moulay Ismail University
Email: adib.ghaleb@gmail.com
Morocco, Meknes
Hamid Maghat
Laboratory of Chemistry and Biology Applied to the Environment,School of Science, Moulay Ismail University
Email: adib.ghaleb@gmail.com
Morocco, Meknes
Abdelouahid Sbai
Molecular Chemistry and Natural Substances Laboratory, School of Science,Moulay Ismail University
Email: adib.ghaleb@gmail.com
Morocco, Meknes