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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 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.

SUBMITTER: Montero-Campillo MM

PROVIDER: S-EPMC5522451 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature

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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 MM Alkorta Ibon I Elguero José J

Scientific reports 20170721 1

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<sup>-1</sup> with respect to the non-catalysed reaction. The activation achieved is lower than using diazonium salts (models of protonated N<sub>2</sub>), but still in a range that can be experi ...[more]

PMID: 28733626

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