Open AccessActivation of Dinitrogen as A Dipolarophile in 1,3-Dipolar Cycloadditions: A Theoretical Study Using Nitrile Imines as “Octet” 1,3-Dipoles
Author(s) -
M. Merced MonteroCampillo,
Ibón Alkorta,
José Elguero
Publication year - 2017
Publication title -
scientific reports
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.24
H-Index - 213
ISSN - 2045-2322
DOI - 10.1038/s41598-017-05708-z
Subject(s) - beryllium , nitrile , protonation , dipole , chemistry , octet , computational chemistry , photochemistry , combinatorial chemistry , organic chemistry , physics , quantum mechanics , ion , quark
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.