Spontaneous trans-Selective Transfer Hydrogenation of Apolar Boron-Boron Double Bonds.

Michael DömlingMerle ArrowsmithUwe SchmidtLuis WernerAbril C CastroJ Oscar C Jiménez-HallaRüdiger BertermannJonas MüssigDominic PrieschlHolger Braunschweig

Published in: Angewandte Chemie (International ed. in English) (2019)

The transfer hydrogenation of N-heterocyclic carbene (NHC)-supported diborenes with dimethylamine borane proceeds with high selectivity for the trans-1,2-dihydrodiboranes. DFT calculations, supported by kinetic studies and deuteration experiments, suggest a stepwise proton-first-hydride-second reaction mechanism via an intermediate μ-hydrodiboronium dimethylaminoborate ion pair.

Keyphrases

electron transfer
density functional theory
molecular dynamics
molecular dynamics simulations
molecular docking
case control
monte carlo