Ligand‐Mediated Regioselective Rhodium‐Catalyzed Benzotriazole–Allene Coupling: Mechanistic Exploration and Quantum Chemical Analysis

The ligand‐controlled rhodium‐catalyzed regioselective coupling of 1,2,3‐benzotriazoles and allenes was investigated by DFT calculations. Because allylation can occur at either the N1 or N2 position of the 1,2,3‐benzotriazole, the complete Gibbs free energy profiles for both pathways were computed....

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Detalles Bibliográficos
Autores principales: Sergeieva, Tetiana, Hamlin, Trevor A., Okovytyy, Sergiy, Breit, Bernhard, Bickelhaupt, F. Matthias
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7064967/
https://www.ncbi.nlm.nih.gov/pubmed/31778591
http://dx.doi.org/10.1002/chem.201905359

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7064967/
https://www.ncbi.nlm.nih.gov/pubmed/31778591
http://dx.doi.org/10.1002/chem.201905359

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