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Complexities in the Molecular Spin Crossover Transition

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Figure 1. Schematics of the Fe(II) spin crossover complexes [Fe(H 2 B(pz) 2 ) 2 (bipy)] (bipy=2,2’- (bipy=2,2’-bipyridine), [Fe(H 2 B(pz) 2 ) 2 (phen)], [Fe(phen) 2 (NCS) 2 ], and [Fe(PM-AzA) 2 (NCS) 2 ] (PM-AzA=4-phenyldiazenyl-N-(pyridin-2-ylmethylene)a
Figure 2. The temperature dependent X-ray absorption spectra of (a) [Fe(H 2 B(pz) 2 ) 2 (bipy)], (b) [Fe(H 2 B(pz) 2 ) 2 (phen)], (c) [Fe(phen) 2 (NCS) 2 ], and (d) [Fe(PM-AzA) 2 (NCS) 2 ]
Figure 3. [Fe(H 2 B(pz) 2 ) 2 (bipy)] DFT calculations for the high spin state (a) and low spin state (b) Fe partial density of 3d empty states: e g (blue) and t 2g (red)
Figure 4. The temperature dependence of the relative magnetic moment (blue) compared to the relative empirical unoccupied “e g /t 2g ” molecular orbital state ratio (red) abstracted from the XAS for (a) [Fe(H 2 B(pz) 2 ) 2 (bipy)], (b) [F
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