Skip to main content
. Author manuscript; available in PMC: 2012 Jun 15.
Published in final edited form as: Inorg Chem. 2010 Dec 15;50(2):427–436. doi: 10.1021/ic1006378

Table 1.

Geometric parameters, spin densities, and S covalencies from crystal structures, experimental data, and calculations.

Fe(trenS)NO (complex I) Fe(daco)NO (complex II)
Exp. B3LYP Exp. B3LYP
Fe-S 2.28 2.28 Fe-S1 2.24 2.26
Fe-N1 2.12 2.21 Fe-S2 2.25 2.26
Fe-N3 2.2 2.34 Fe-N1 2.07 2.15
Fe-N2A 2.21 2.32 Fe-N2 2.08 2.15
Fe-N2B 2.21 2.29
Fe-NO 1.76 1.8 Fe-NO 1.70 1.73
N-O 1.15 1.16 N-O 1.17 1.19
Fe-N-O 152.6 161 Fe-N-O 151.4 149.8
O-N-Fe-S 0 -14.3 O-N-Fe-S1 20.3 46
Spin density on Fe 3.67 Spin density on Fe 2.16
Spin density on NO -1.13 Spin density on NO -1.15
S covalency 43 a 39 S covalency 55 a 40
a

From the covalency in Table 2.