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. Author manuscript; available in PMC: 2008 Dec 26.
Published in final edited form as: J Am Chem Soc. 2007 Dec 5;129(51):15983–15996. doi: 10.1021/ja074900s

Table 2.

Experimental parameters for ground states and d(xy) → d(xz/yz) excited states for complexes 1 and 3.

ground state 1 3
νgs(Fe-O) [cm−1] 834 b,c 814 d
rgs(Fe-O) [Å] 1.65 b 1.64 e
Fe-O π* excited state a 1 3
νes(Fe-O) [cm−1] 610 500
SFe-O 3.0 4.5
EFe-O [cm−1] 1810 2259
Δr(Fe-O) [Å] 0.14 0.19
a

all excited state values from the MCD analysis in this study;

b

IR and x-ray data from ref.13;

c

IR data in agreement with unpublished NRVS data (ν (Fe-O) = 831 cm−1) C. Bell, E.I. Solomon;

d

Bell, Solomon, unpublished NRVS data;

e

x-ray data from ref. 19