Carbonylation of Boranes ¿ A Computational Study

Espinosa Ferao, Arturo Francisco

Publication:
Carbonylation of Boranes ¿ A Computational Study

dc.contributor.author	Espinosa Ferao, Arturo Francisco
dc.contributor.department	Química Orgánica
dc.date.accessioned	2024-05-28T22:11:05Z
dc.date.available	2024-05-28T22:11:05Z
dc.date.issued	2023-12-11
dc.description	©2023. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/. This document is Published version of a Published Work that appeared in final form in New Journal of Chemistry. To access the final edited and published work see https://doi.org/10.1002/ejic.202
dc.description.abstract	The classical simple picture of stepwise B-to-C migratory insertion of all three alkyl groups in the carbonylation reaction of trialkyl boranes with CO was shown not to be correct, except for the first alkyl group shift affording an acyl borane. The second and third direct alkyl shifts turned out to be kinetically hampered due to the non-activated character of the B C bond in electron-poor B atoms. The latter can only be achieved by either the autocatalytic action of the final alkyl boron oxide or by formation of dimeric species with weakened B-alkyl bonds at borate centres. Both thermodynamic and several NICS-related parameters pointed to scarce, even “negative”, aromatic character for boroxines, the final cyclotrimerization products of alkyl-boron oxides
dc.format	application/pdf	es_ES
dc.format.extent	8
dc.identifier.citation	New Journal of Chemistry 2024, 27, e202300641 (1-8)
dc.identifier.doi	https://doi.org/10.1002/ejic.202
dc.identifier.issn	Print: 1144-0546
dc.identifier.issn	Electronic: 1369-9261
dc.identifier.uri	http://hdl.handle.net/10201/141930
dc.language	eng	es_ES
dc.publisher	Royal Society of Chemistry
dc.relation.publisherversion	https://chemistry-europe.onlinelibrary.wiley.com/doi/10.1002/ejic.202100414
dc.rights	info:eu-repo/semantics/openAccess
dc.rights	Attribution-NonCommercial-NoDerivatives 4.0 International
dc.rights.uri	http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.subject	Boranes	es_ES
dc.subject	Carbonylation	es_ES
dc.subject	DFT calculations	es_ES
dc.subject	Aromaticity
dc.subject	NICS
dc.title	Carbonylation of Boranes ¿ A Computational Study	es_ES
dc.type	info:eu-repo/semantics/article	es_ES
dspace.entity.type	Publication	es