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. Author manuscript; available in PMC: 2024 Dec 5.
Published in final edited form as: J Am Chem Soc. 2017 Sep 1;139(36):12758–12772. doi: 10.1021/jacs.7b07124

Scheme 6.

Scheme 6.

DFT Calculation of the Structure of Dihydridoborate Complex 15 and the Equilibrium for Dissociation of 15 to Copper Hydride 8 and HBpina

aCalculations were carried out at the M06/6–311+g-(d,p)/SDD//B3LYP/6–31g(d)/SDD level of theory. All hydrogen atoms that are bound to carbon atoms were omitted for clarity.