Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles

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...

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Autores principales:	M. Merced Montero-Campillo, Ibon Alkorta, José Elguero
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/69d3f115bd5346fa86c1d280b33e2631
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spelling	oai:doaj.org-article:69d3f115bd5346fa86c1d280b33e26312021-12-02T15:06:08ZActivation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles10.1038/s41598-017-05708-z2045-2322https://doaj.org/article/69d3f115bd5346fa86c1d280b33e26312017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-05708-zhttps://doaj.org/toc/2045-2322Abstract 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 N2), but still in a range that can be experimentally attainable.M. Merced Montero-CampilloIbon AlkortaJosé ElgueroNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-7 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q M. Merced Montero-Campillo Ibon Alkorta José Elguero Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles
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 N2), but still in a range that can be experimentally attainable.
format	article
author	M. Merced Montero-Campillo Ibon Alkorta José Elguero
author_facet	M. Merced Montero-Campillo Ibon Alkorta José Elguero
author_sort	M. Merced Montero-Campillo
title	Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles
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
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/69d3f115bd5346fa86c1d280b33e2631
work_keys_str_mv	AT mmercedmonterocampillo activationofdinitrogenasadipolarophilein13dipolarcycloadditionsatheoreticalstudyusingnitrileiminesasoctet13dipoles AT ibonalkorta activationofdinitrogenasadipolarophilein13dipolarcycloadditionsatheoreticalstudyusingnitrileiminesasoctet13dipoles AT joseelguero activationofdinitrogenasadipolarophilein13dipolarcycloadditionsatheoreticalstudyusingnitrileiminesasoctet13dipoles
_version_	1718388587726110720

Activation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles

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