title: The role of solvent and of species generated in situ on the kinetic acceleration of aminoborane oligomerization.
abstract: The unexpected role of nucleophilic assistance of solvents and intermediates generated in situ in catalyzing NH2BH2 oligomerization is revealed in a computational study. The rate-determining free-energy barrier E(A) that is due to solvent participation for conversion of NH2BH2 to cyclotriborazane (NH2BH2)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).
authors.affiliation: Raman Centre for Atomic Molecular and Optical Sciences, Indian Association for the Cultivation of Science, 2A & 2B, Raja S. C. Mullick Road, Kolkata 700032, India.
authors.forename: Tanmay
authors.initials: T
authors.lastname: Malakar
authors.forename: Lisa
authors.initials: L
authors.lastname: Roy
authors.forename: Ankan
authors.initials: A
authors.lastname: Paul