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The Role of Solvent and of Species Generated in Situ on the Kinetic Acceleration of Aminoborane Oligomerization
Author(s) -
Malakar Tanmay,
Roy Lisa,
Paul Ankan
Publication year - 2013
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201300176
Subject(s) - nucleophile , in situ , solvent , chemistry , kinetic energy , computer science , combinatorial chemistry , catalysis , organic chemistry , physics , quantum mechanics
The unexpected role of nucleophilic assistance of solvents and intermediates generated in situ in catalyzing NH 2 BH 2 oligomerization is revealed in a computational study. The rate‐determining free‐energy barrier E A that is due to solvent participation for conversion of NH 2 BH 2 to cyclotriborazane (NH 2 BH 2 ) 3 is only 12.7 kcal mol −1 , whereas without nucleophilic assistance it is as high as 29.0 kcal mol −1 in THF (see figure).