Table 5.

MCD, electronic absorption, calculated TD-DFT, and NEVPT2 electronic transition energies (cm⁻¹) of [Mn^III(O₂)(Tp^Ph2)(THF)]. Corresponding oscillator strengths are included in ESI, Table S14.

Band	Experimental		Calculated		Assignment
	Abs.	MCD	TD-DFT	NEVPT2
1	19 000	19 000	20 500	25 700	dz2 − dxyc
2	20 890	21 455	23 300	-	CTd
3	22 600	22 325	27 200	29 500	dyz − dxyc
4	- a	23 675	-	26 800b	SFb
5	24 350	24 800	28 800	31 600	dx2−y2 − dxyc
6	- a	25 150	-	30 500b	SFb
7	26 300	26 060	30 600	32 000	dxz − dxyc
8	28 400	27 609	29 500	-	CTd
9	28 350		29 800	-	CTd,e

^aBand only apparent in low-temperature, 7 T MCD spectrum.

^bMn^III spin-forbidden d-d transitions to triplet excited states

^cAssigned as a spin-allowed transition involving primarily the Mn 3d orbitals as indicated.

^dAssigned as peroxo-to-manganese(III) charge transfer transition.

^eBased on the low MCD intensity of band 9, this feature could arise from a Tp^Ph2-based charge-transfer transition.