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. Author manuscript; available in PMC: 2009 Dec 3.
Published in final edited form as: J Am Chem Soc. 2008 Dec 3;130(48):16262–16273. doi: 10.1021/ja8044986

Table 3.

Gaussian resolved peak positions and band assignments from absorption, MCD and TD-DFT spectra of L3.

Band Energy (cm-1) ε (M-1cm-1) MCD/Absa TD-DFT (cm-1) Assignment
5100 oop OPh CT
1 7499 - 11225 dxz
2 9483 162 0.376 15078 dyz
3 10860 321 0.100 15574 dz2
4 14576 890 -0.342 16035 dxy
5 16250 548 -0.205 22083 pyr CT
6 22800 137 -0.379 23836 pyr CT
7 25740 685 -0.178 26598 pyr CT
8 27852 1764 -0.058 28216 ip OPh CT
a

Normalized ratio of MCD intensity to absorption intensity. This ratio approximates the relative C/D ratios for mull data, where it is not possible to obtain absolute C/D ratios. Sometimes a CT band might have a high C/D ratio when there is significant amount of metal character in the transition.