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. 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

Figure 3.

Figure 3

Calculated NRVS VDOS spectra of [Fe(TPP)(MI)(NO)] (1). Top: BP86/TZVP (blue) and BP86/TZVP adjusted (red, using the calculated BP86/TZVP force field plus the QCC-NCA force constants for the Fe-N-O unit from ref. 7c). In the latter case, the vibrational energies of the Fe-NO stretch at 437 cm−1 and the Fe-N-O bend at 563 cm−1 are in surprisingly good agreement with experiment (black), but the experimental intensities of these modes are not reproduced well. Bottom: out-of-plane (z) and in-plane (xy) NRVS VDOS for the adjusted BP86/TZVP case.