Skip to main content
. Author manuscript; available in PMC: 2010 Oct 5.
Published in final edited form as: Inorg Chem. 2009 Oct 5;48(19):9155–9165. doi: 10.1021/ic9008784

Table 5.

Predicted (OLYP) and experimental isomer shifts (mms−1) for [Fe4(NO)7(μ3-S)3]− (RBS).

{FeNO}7 unit {Fe(NO)2}9 unit
Universal Fit (Solvent) 0.18 0.15
Universal Fit (Gas phase) 0.17 0.14
FeNO Fit, (Solvent) 0.19 0.16
FeNO Fit (Gas phase) 0.19 0.16
Experimentala 0.27 0.16
a

Corrected to 4.2 K. See Table 1 for references.