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. Author manuscript; available in PMC: 2006 Sep 21.
Published in final edited form as: J Am Chem Soc. 2004 Apr 7;126(13):4211–4227. doi: 10.1021/ja038526h

Figure 12.

Figure 12

Predicted Fe-NO stretch/bend modes for Fe(TPP)(NO), [Fe(TPP)(NO)]+, and Fe(P)(NO). For the linear FeNO fragment in [Fe(TPP)(NO)]+, the mode resembles a pure Fe-NO stretching modes. In contrast, the relative contribution of Fe-NO stretching and FeNO bending character differs considerably for the similar nonlinear FeNO fragments in Fe(TPP)(NO) and Fe(P)(NO). Note that an independent mode with FeNO bending character is not identified for the B3LYP calculation on Fe(TPP)(NO). Arrows representing mass-weighted atomic displacements are 100(mj/mFe)1/2 times longer than the zero point vibrational amplitudes. Color scheme as in Figs. 10 and 11.