. Author manuscript; available in PMC: 2008 Sep 15.

Published in final edited form as: J Am Chem Soc. 2007 May 17;129(23):7427–7438. doi: 10.1021/ja071364v

Table 2.

Calculated ΔSCF/ADF and Experimental Energies of CT transitions in {FeNO}⁷ complexes

Transition	Fe-[Me₃TACN]-NO Experiment	Fe-[Me₃TACN]-NO SCF/ADF	IPNS-ACV-NO Experiment	IPNS-ACV-NO SCF/ADF
NO π*(ip) → d_x2−y2	17, 400 cm⁻¹	15,975 cm⁻¹	13, 100 cm⁻¹	13, 280 cm⁻¹
NO π*(ip) → d_xz	19, 650 cm⁻¹	19, 565 cm⁻¹	18, 500 cm⁻¹	17, 420 cm⁻¹
NO π*(op) → d_yz	22, 580 cm⁻¹	19, 950 cm⁻¹	22, 100 cm⁻¹	21, 320 cm⁻¹
S π → d_x2−y2	N/A	N/A	19, 800 cm⁻¹	22, 980 cm⁻¹
S ps.σ → d_z2	N/A	N/A	--	30,600 cm⁻¹