. Author manuscript; available in PMC: 2021 Jan 16.

Published in final edited form as: Chemistry. 2019 Dec 20;26(4):900–912. doi: 10.1002/chem.201904434

Table 5.

Experimental and TD-DFT-Calculated Pre-edge Energies (eV) and Areas for the Series of Mn^IV-oxo Complexes.

	experimental		calculated pre-edge properties^a

complex	pre-edge	area	pre-edge energy	intensity	area	Mn 4p
[Mn^IV(O)(^DMMN4py)]²⁺	6539.9	20.1	6541.0	2.58	17.3	3.1
	6541.6		6542.0
	6543.2		6543.0
[Mn^IV(O)(2pyN2B)]²⁺	6539.9	22.2	6540.9	3.80	24.7	5.1
	6541.4		6541.9
	6542.8		6542.9
[Mn^IV(O)(N4py)]²⁺	6541.9^b	18.9^b	6542.2	2.67	17.8	3.2
			6543.2
[Mn^IV(O)(2pyN2Q)]²+	6539.9	15.1	6541.6	2.34	15.9	2.0
	6541.5		6542.0
			6542.9

From TD-DFT computations for models of the Mn^IV-oxo complexes with second-sphere TFE molecules hydrogen-bonding to the oxo ligand. Corresponding properties for models lacking the TFE molecules are included in the Supporting Information (Table S4).

From references ^[10a] and [7b]