. Author manuscript; available in PMC: 2011 Aug 1.

Published in final edited form as: Inorg Chem. 2010 Aug 2;49(15):7197–7215. doi: 10.1021/ic1010677

Table 1.

Selected force constants of the Fe-N-O subunit invoked in the fit of the NRVS VDOS data of [Fe(TPP)(MI)(NO)] (1) using the QCC-NCA approach. A complete list of force constants is provided in Table S1. Definitions of internal coordinates are included in the Supporting Information.

Force Constant ^a	BP86/TZVP	QCC-NCA
Fe-NO [1]	3.2408	2.574 [2.55 – 2.60] ^b
N-O [2]	12.219	11.55
Fe-N-O [60]	0.6944	0.773 [0.76 – 0.78]
Fe-NO/N-O	0.7387	0.336
Fe-NO/Fe-N-O	0.3385	0.399 [0.37 – 0.40]
N-O/Fe-N-O	0.3110	0.403
Fe-N_Im [7]	0.5635	0.7835
τ(Fe-NO) [162]	0.0252	0.0275
τ(Fe-N_Im) [163]	0.0453	0.0133
[162]/[163]	0.0003	0.0041

Numbers in square brackets refer to the number of the corresponding internal coordinate in the force field of complex 1 provided in the Supporting Information.

Numbers in square brackets provide a range in the QCC-NCA fit for the corresponding force constant