Table 5.

Distances and Mayer Bond Order (MBO) for C₁₂–O₃ and O₃–O₄ along the C₁₂–O₃ Coordinate for [Cu(II)₂(NO₂-XYL)(O₂)]²⁺.

Structure	C12–O3 Å	C12–O3 MBO	O3–O4 MBO	CO Formed %	OO Formed %
A	2.800	<0.01	0.733		100
B	2.600	<0.01	0.723		99
C	2.400	<0.01	0.709		97
D	2.200	<0.01	0.688		94
E	2.000	<0.01	0.635		87
F	1.900	0.030	0.572	3	78
G (TS)a	1.880	0.296	0.272	25	37
H	1.850	0.426	0.133	36	18
I	1.800	0.511	0.095	43	13
J	1.600	0.730	0.035	62	5
K a	1.409	0.893	<0.01	76
L b	1.303	1.180	<0.01	100

^aFully optimized structures with no constraints.

^bOptimized structure with C₁₂–H₁₁ broken and H⁺ removed.