. Author manuscript; available in PMC: 2014 Nov 20.

Published in final edited form as: J Am Chem Soc. 2013 Nov 11;135(46):17417–17431. doi: 10.1021/ja4078717

Table 3.

Comparison of Select Structural Parameters of 2 from DFT Calculations and Crystallography. All Bond Lengths are in Å.

Parameter	X-ray²³	BP86	10% HF	B3LYP	38% HF
∠Cu1,O3,O4,Cu2^a	173.7	180.0	180.0	180.0	180.0
O3-O4	2.344	2.372	2.363	2.349	2.329
Cu1-Cu2^b	2.748	2.797	2.781	2.775	2.755
Ave Cu-O^b	1.808	1.834	1.825	1.818	1.804
Ave Cu-N^b	1.938	2.006	2.008	2.009	2.010

Dihedral angle of the Cu₂O₂ core

EXAFS data of 2 (Cu⋯Cu = 2.75 Å, Cu-O = 1.80 Å, Cu-N = 1.92 Å)³⁰