. Author manuscript; available in PMC: 2017 Jan 13.

Published in final edited form as: J Am Chem Soc. 2015 Dec 22;138(1):356–368. doi: 10.1021/jacs.5b10985

Table 3.

Properties of [CuOH]²⁺ Complexes and Derivatives

complex	E_1/2 (V)^a	pK_a	BDE (kcal/mol)^b	A_z (MHz)^c	Cu partial charge^d
^pipMeLCuOH (4b)	−0.260^e	20 ± 2^e	88 ± 3	597	1.181
LCuOH (1a)	−0.074^e	18.8 ± 1.8^e	90 ± 3	567	1.208
^NO2LCuOH (3)	+0.124^f	16.2 ± 2.2^g	91 ± 3^h	540	1.219

Volts vs Fc/Fc⁺.

O–H BDE of corresponding [Cu(OH₂)]²⁺ complex; determined from eq 1 except where noted.

Values for corresponding [CuOH]⁺ complexes; determined from simulations of EPR spectra.

Calculated by DFT followed by intrinsic atomic orbital (IAO) analysis.

In THF.

In DFB.

Calculated using eq 1.

In DFB, via HAT cross-reaction method (eq 5).