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. 2012 Jul 11;109(30):11933-11938. doi: 10.1073/pnas.1206457109

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Fig. 5. — Spin density plots of geometry optimized BP86 solutions for , , and [Fe(O)(TAML)]^-. The plot for , shown in two views, reveals the contours of the orbitals carrying spin density. From top to bottom, p_x (N_am), d_yz (Fe), and p_y (¹⁷O). For , the TMC ligand has been rotated by approximately 90° around the Fe═O bond relative to the orientation shown for . Majority spin α in blue; minority spin β in red.

Inline graphic — Spin density plots of geometry optimized BP86 solutions for , , and [Fe(O)(TAML)]^-. The plot for , shown in two views, reveals the contours of the orbitals carrying spin density. From top to bottom, p_x (N_am), d_yz (Fe), and p_y (¹⁷O). For , the TMC ligand has been rotated by approximately 90° around the Fe═O bond relative to the orientation shown for . Majority spin α in blue; minority spin β in red.