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

Published in final edited form as: J Am Chem Soc. 2013 Nov 6;135(46):10.1021/ja409510d. doi: 10.1021/ja409510d

Table 1.

Simultaneous Abs/CD/MCD peak fits

Band	Abs		CD			MCD			C₀/D₀ ratio	assignment
Band	Energy (cm⁻¹)	FWHM	Energy (cm⁻¹)	FWHM	sign	Energy (cm⁻¹)	FWHM	sign	C₀/D₀ ratio	assignment

1	14662	3663	14600	3205	+	14617	3206	−	0.0477	d-d	Mn^IV
2	17480	1967	17520	1460	+	17500	1319	−	0.0146	d-d
3	18900	2003	18750	1883	−	18750	2002	+	0.0183	d-d
4	19850	1650	19951	1649	−	19950	1648	−	−	d-d

5	20594	1530	20480	1060	−	20500	1060	+	0.0074	CT	Mn^IV or FeIII
6	21307	1177	21380	1166	−	21380	1168	−	0.0038	CT
7	22540	1401	22355	871	+	22300	824	+	0.0091	CT
8	23400	1377	23195	1413	+	23200	1402	+	0.0002	CT
9	24490	1796	24700	1342	+	24700	1177	−	0.0018	CT
10	25725	1483	25535	1012	+	25500	1043	+	0.0028	CT
11	26959	1471	26917	1451	−	27000	1440	+	0.0001	CT
12	28354	1732	28604	2066	−	28393	1610	+	0.0080	CT