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. Author manuscript; available in PMC: 2014 Jan 15.
Published in final edited form as: Coord Chem Rev. 2012 Jun 6;257(2):511–527. doi: 10.1016/j.ccr.2012.05.008

Figure 13.

Figure 13

DFT-computed νFeN/νNO correlations for (ImH)Fe(III)NO-P-X, without (blue points and line, as in Fig. 9), and with a distal ImH that is rotated to allowed to interact with NNO (black points and lines). In the latter case, the correlation is negative for electron-donating substituents, but positive for electron-withdrawing substituents, as the ImH approaches NNO, and Fe-N-O angle is lowered. A parallel positive correlation is obtained if bending is induced by constraining the Fe-N-O angle (green triangles and line).