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Probing the Boundaries between Lewis-Basic and Redox Behavior of a Parent Borylene.

Merle ArrowsmithSara EndresMyron HeinzVincent NestlerMax C HolthausenHolger Braunschweig
Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2021)
The parent borylene (CAAC)(Me3 P)BH, 1 (CAAC=cyclic alkyl(amino)carbene), acts both as a Lewis base and one-electron reducing agent towards group 13 trichlorides (ECl3 , E=B, Al, Ga, In), yielding the adducts 1-ECl3 and increasing proportions of the radical cation [1]•+ for the heavier group 13 analogues. With boron trihalides (BX3 , X=F, Cl, Br, I) 1 undergoes sequential adduct formation and halide abstraction reactions to yield borylboronium cations and shows an increasing tendency towards redox processes for the heavier halides. Calculations confirm that 1 acts as a strong Lewis base towards EX3 and show a marked increase in the B-E bond dissociation energies down both group 13 and the halide group.
Keyphrases
  • ionic liquid
  • electron transfer
  • density functional theory
  • pet ct
  • molecular dynamics simulations
  • molecular dynamics
  • molecular docking
  • single molecule