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. 2014 Jun 20;136(28):9818–9821. doi: 10.1021/ja503191z

Figure 1.

Figure 1

Experimental and calculated NRVS vibrational density of states (VDOS) for the Fe atom in [Fe(OEP)(CO)] and [Fe(OEP)(1-MeIm)(CO)] versus wavenumber shift. (A) Experimental VDOS derived from NRVS measurements on single crystal [Fe(OEP)(CO)]. These measurements yield the directional contributions to the Fe VDOS of a polycrystalline powder (gray error bars with black trace). (B) Calculated VDOS for parallel (red), perpendicular (blue), and powder (black). (C) Experimentally derived VDOS for powdered [Fe(OEP)(1-MeIm)(CO)]. (D) Oriented VDOS predicted from DFT calculations, revealing the νFe–C frequency below that of δFeCO.