A theoretical study of the reactivity of pyrazaboles with nitrogen nucleophiles (amines and pyrazoles): the ring-opening mechanism

Autor:	Ibon Alkorta, José Elguero
Rok vydání:	2023
Předmět:	Organic Chemistry General Chemistry Catalysis
Zdroj:	Canadian Journal of Chemistry. 101:1-10
ISSN:	1480-3291 0008-4042
DOI:	10.1139/cjc-2022-0175
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::447e232a92be97ec55c9285a46db0690 https://doi.org/10.1139/cjc-2022-0175 Zobrazit plný text záznamu Plný text ve formátu PDF