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

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 k...

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Detalles Bibliográficos
Autores: Montero Campillo, M. Merced, Alkorta, Ibon, Elguero, José
Tipo de recurso: artículo
Fecha de publicación:2017
País:España
Institución:Universidad Autónoma de Madrid
Repositorio:Biblos-e Archivo. Repositorio Institucional de la UAM
Idioma:inglés
OAI Identifier:oai:repositorio.uam.es:10486/681131
Acceso en línea:http://hdl.handle.net/10486/681131
https://dx.doi.org/10.1038/s41598-017-05708-z
Access Level:acceso abierto
Palabra clave:Dinitrogen
Dipolar cycloadditions
Beryllium
Diazonium salts
Química
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spelling Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-DipolesMontero Campillo, M. MercedAlkorta, IbonElguero, JoséDinitrogenDipolar cycloadditionsBerylliumDiazonium saltsQuímicaTheoretical 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 attainableThis 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 contractNature Publishing GroupDepartamento de QuímicaFacultad de Ciencias20172017-07-21research articlehttp://purl.org/coar/resource_type/c_2df8fbb1VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10486/681131https://dx.doi.org/10.1038/s41598-017-05708-zreponame:Biblos-e Archivo. Repositorio Institucional de la UAMinstname:Universidad Autónoma de MadridInglésengopen accesshttp://purl.org/coar/access_right/c_abf2info:eu-repo/semantics/openAccessoai:repositorio.uam.es:10486/6811312026-06-23T12:46:27Z
dc.title.none.fl_str_mv Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles
title Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles
spellingShingle Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles
Montero Campillo, M. Merced
Dinitrogen
Dipolar cycloadditions
Beryllium
Diazonium salts
Química
title_short Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles
title_full Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles
title_fullStr Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles
title_full_unstemmed Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles
title_sort Activation of dinitrogen as a dipolarophile in 1,3-Dipolar Cycloadditions: A theoretical study using nitrile imines as “Octet” 1,3-Dipoles
dc.creator.none.fl_str_mv Montero Campillo, M. Merced
Alkorta, Ibon
Elguero, José
author Montero Campillo, M. Merced
author_facet Montero Campillo, M. Merced
Alkorta, Ibon
Elguero, José
author_role author
author2 Alkorta, Ibon
Elguero, José
author2_role author
author
dc.contributor.none.fl_str_mv Departamento de Química
Facultad de Ciencias
dc.subject.none.fl_str_mv Dinitrogen
Dipolar cycloadditions
Beryllium
Diazonium salts
Química
topic Dinitrogen
Dipolar cycloadditions
Beryllium
Diazonium salts
Química
description 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
publishDate 2017
dc.date.none.fl_str_mv 2017
2017-07-21
dc.type.none.fl_str_mv research article
http://purl.org/coar/resource_type/c_2df8fbb1
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv http://hdl.handle.net/10486/681131
https://dx.doi.org/10.1038/s41598-017-05708-z
url http://hdl.handle.net/10486/681131
https://dx.doi.org/10.1038/s41598-017-05708-z
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv Nature Publishing Group
publisher.none.fl_str_mv Nature Publishing Group
dc.source.none.fl_str_mv reponame:Biblos-e Archivo. Repositorio Institucional de la UAM
instname:Universidad Autónoma de Madrid
instname_str Universidad Autónoma de Madrid
reponame_str Biblos-e Archivo. Repositorio Institucional de la UAM
collection Biblos-e Archivo. Repositorio Institucional de la UAM
repository.name.fl_str_mv
repository.mail.fl_str_mv
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