Rethinking the Claisen-Tishchenko Reaction.

Published in: Angewandte Chemie (International ed. in English) (2017)

Pincer-type complexes [OsH2 (CO){PyCH2 NHCH2 CH2 NHPtBu2 }] and [OsH2 (CO){HN(CH2 CH2 PiPr2 )2 }] catalyze the disproportionation reaction of aldehydes via an outer-sphere bifunctional mechanism achieving turnover frequencies up to 14 000 h-1 . The N-H group of the catalysts is a key player in this process, elucidated with the help of DFT calculations.

Keyphrases

room temperature
density functional theory
highly efficient
molecular dynamics
molecular dynamics simulations
metal organic framework
molecular docking
monte carlo
crystal structure