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- Title
A theoretical study of the reactivity of pyrazaboles with nitrogen nucleophiles (amines and pyrazoles): the ring-opening mechanism.
- Authors
Alkorta, Ibon; Elguero, José
- Abstract
A theoretical study of the reactivity of pyrazaboles with amines and pyrazoles has been carried out at DFT level in gas phase, toluene and water media. The reaction with amines yields two molecules of pyrazolylboranes, while the reaction with pyrazoles allows to understand the interchange of such molecules in the pyrazaboles. The reaction of three pyrazaboles with two amines [NH3 and NMe3] and pyrazole itself has been considered. The SN2 and SN1 mechanisms have been analyzed. The SN2 reaction is more favorable than the SN1 in the absence or presence of amines.
- Subjects
PYRAZOLES; AMINES; NUCLEOPHILES; CHEMICAL yield; AZIRIDINATION; NITROGEN
- Publication
Canadian Journal of Chemistry, 2023, Vol 101, Issue 1, p1
- ISSN
0008-4042
- Publication type
Article
- DOI
10.1139/cjc-2022-0175