Evaluation of Pd→B Interactions in Diphosphinoborane Complexes and Impact on Inner-Sphere Reductive Elimination.

Florian RitterLukas JohnTobias SchindlerJulian P SchroersSimon TeeuwenMichael E Tauchert

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2020)

The dative Pd→B interaction in a series of R DPBR' Pd0 and PdII complexes (R DPBR' =(o-PR2 C6 H4 )2 BR', diphosphinoborane) was analyzed using XRD, 11 B NMR spectroscopy and NBO/NLMO calculations. The borane acceptor discriminates between the oxidation state PdII and Pd0 , stabilizing the latter. Reaction of lithium amides with [(R DPBR' )PdII (4-NO2 C6 H4 )I] chemoselectively yields the C-N coupling product. DFT modelling indicates no significant impact of PdII →B coordination on the inner-sphere reductive elimination rate.

Keyphrases

density functional theory
molecular dynamics simulations
molecular dynamics
room temperature
molecular docking