Table 4.

Computed ΔG^‡ and Other Parameters for the Reactions of [LCu^IIIO₂CR] with DTBP^a

R	ΔG‡b	Cu–O1 (Å)	TS Cu–O1 (Å)	〈S2〉c
C6FS	2.3	1.868	1.984	0.853
C6H4(NO2)	3.7	1.864	1.966	0.827
C6H4(m-Cl)d	2.9	1.859	1.9S6	0.817
C6HS	7.9	1.861	1.948	0.730
C6H4(OMe)	7.2	1.860	1.943	0.700

^aSMD(THF)/B3LYP-D3(BJ)/basis-II//B3LYP-D3(BJ)/basis-I level of theory at 193.15 K.

^bUnits: kcal mol⁻¹.

^cCalculated at the UB3LYP-D3(BJ)/basis-I level of theory.

^dRef 6.