Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles

Biblos-e Archivo/Manakin Repository

Show simple item record

dc.contributor.author Montero-Campillo, M. Merced
dc.contributor.author Alkorta, Ibon
dc.contributor.author Elguero, José
dc.contributor.other UAM. Departamento de Química es_ES
dc.date.accessioned 2018-02-08T12:11:48Z
dc.date.available 2018-02-08T12:11:48Z
dc.date.issued 2017-07-21
dc.identifier.citation Scientific Reports 7 (2017): 6115 en_US
dc.identifier.issn 2045-2322 es_ES
dc.identifier.uri http://hdl.handle.net/10486/681131
dc.description.abstract Theoretical calculations at the G4MP2 level of theory demonstrate that it is possible to activate dinitrogen to make it react in dipolar cycloadditions using neutral beryllium derivatives and other neutral metallic compounds. For the particular case of beryllium, the barrier decreases more than 40 kJ·mol -1 with respect to the non-catalysed reaction. The activation achieved is lower than using diazonium salts (models of protonated N 2 ), but still in a range that can be experimentally attainable en_US
dc.description.sponsorship This work was carried out with financial support from the Ministerio de Economía y Competitividad (Project No. CTQ2015-63997-C2-2-P) and Comunidad Autónoma de Madrid (Project FOTOCARBON, ref. S2013/MIT-2841). Computer, storage and other resources from the CTI (CSIC) are gratefully acknowledged. M. M. Montero-Campillo also thanks Project FOTOCARBON for her research contract en_US
dc.format.extent 7 pag. es_ES
dc.format.mimetype application/pdf en
dc.language.iso eng en
dc.publisher Nature Publishing Group en_US
dc.relation.ispartof Scientific Reports en_US
dc.rights © 2017 The Author(s) es_ES
dc.subject.other Dinitrogen en_US
dc.subject.other Dipolar cycloadditions en_US
dc.subject.other Beryllium en_US
dc.subject.other Diazonium salts en_US
dc.title Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles en_US
dc.type article en
dc.subject.eciencia Química es_ES
dc.relation.publisherversion https://doi.org/10.1038/s41598-017-05708-z es_ES
dc.identifier.doi 10.1038/s41598-017-05708-z es_ES
dc.identifier.publicationfirstpage 6115-1 es_ES
dc.identifier.publicationissue 7 es_ES
dc.identifier.publicationlastpage 6115-7 es_ES
dc.relation.projectID Gobierno de España. CTQ2015-63997-C2-2-P es_ES
dc.relation.projectID Comunidad de Madrid. S2013/MIT-2841/FOTOCARBON es_ES
dc.type.version info:eu-repo/semantics/publishedVersion en
dc.rights.cc Reconocimiento es_ES
dc.rights.accessRights openAccess en


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record