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. Author manuscript; available in PMC: 2014 Mar 18.
Published in final edited form as: Inorg Chem. 2013 Mar 7;52(6):3170–3177. doi: 10.1021/ic3026396

Figure 6.

Figure 6

Two DFT-predicted pairs of in-plane Fe modes contributing to the pair of experimental features at 277 and 394 cm−1 in [K(222)][Fe(TPP)(2-MeIm−)]. Arrows represent the mass-weighted displacements of the individual atoms. For ease of visualization each arrow is 100 (mj/mFe)1/2 times longer than the zero-point vibration amplitude of atom j. Color scheme: cyan = iron, green = carbon, blue = nitrogen. In this and other figures, hydrogens are omitted for clarity. Except for the predicted 272 cm−1 mode, which has a small amount of out-of-place iron motion, all iron motion is completely in-plane.