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. Author manuscript; available in PMC: 2011 Mar 24.
Published in final edited form as: J Am Chem Soc. 2010 Mar 24;132(11):3737–3750. doi: 10.1021/ja907584x

Table 3.

Correlated Fit of the UV-Vis Absorption and MCD Spectra Shown in Figures 6–8a

 
 MCD
 UV-Vis
No. Position Δε(M–1cm–1T–1) Position ε(M–1cm–1)
A. [Fe(TPP)(2-MeHIm)]
1a 15531 26.0 – –
1 16315 206.8 16315 3571.4
2 17608 58.5 17608 6785.7
3 18210 –55.5 18210 5357.1
4 19295 62.9 19160 5000.1
5 22031 180.4 22131 12142.9
6 22795 5131.5 22790 183000.0
7 23310 –1956.4 23176 153000.0
8 24134 –649.4 23912 6000.0
8a – – 25048 22302.3
9
 26932
 –77.1
 26934
 25289.1
B. [Fe(TPP)(2-MeIm–)]–
1 15807 15.0 15807 2716.0
2 16206 –68.6 16206 4142.9
3 16432 118.51 16432 4142.9
4 17308 –46.3 17308 5428.6
5 17640 42.3 17491 5428.6
5a 18528 –6.0 – –
6 19082 11.6 19082 4745.9
6a – – 20321 3048.8
7 21950 –271.7 22209 92104.2
8 22650 253.7 22592 68100.6
9 23288 –92.9 23162 29607.5
10 23983 14.9 23612 27830.6
11 25482 –20.1 24946 34796.6
12
 26642
 –39.4
 26450
 22051.0
C. [Fe(TPP)Cl]–
1 16438 –120.2 16251 4642.9
2 16587 102.3 16372 4464.3
3 17547 –51.4 17434 7712.8
4 17714 36.2 17614 6000.1
5 19057 17.1 19710 2571.4
6 20864 14.4 20527 2071.4
7 22576 –762.4 22460 159000.0
8 22760 807.7 22595 144000.0
9 23005 233.9 23005 46428.5
10 23652 –98.7 23652 60135.4
a

For the fit, the minimum number of Gaussians has been used. If a band can be identified from the MCD spectrum, but no corresponding band is necessary to fit the absorption spectrum, then the absorption data is not fit with this feature. Hence, in very few cases, bands appear in the correlated fit of the MCD spectra, but not in the fit of the absorption spectra (or vice versa).