2018
DOI: 10.1002/chem.201705439
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Spin Crossover in a Hexaamineiron(II) Complex: Experimental Confirmation of a Computational Prediction

Abstract: Single crystal structural analysis of [FeII(tame)2]Cl2⋅MeOH (tame=1,1,1‐tris(aminomethyl)ethane) as a function of temperature reveals a smooth crossover between a high temperature high‐spin octahedral d 6 state and a low temperature low‐spin ground state without change of the symmetry of the crystal structure. The temperature at which the high and low spin states are present in equal proportions is T 1/2=140 K. Single crystal, variable‐temperature optical spectroscopy of [FeII(tame)2]Cl2⋅MeOH is consistent wit… Show more

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Cited by 7 publications
(25 citation statements)
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“…This is supported by weak O−H…Br H−bonds (H…Br 2.75 Å; O…Br 3.30(2) Å) along the c axis. Given disorder of the MeOH over 6 symmetry related positions and the uncertainty in the position of the hydroxyl H−atom these assignments are not definitive, but appear to be correct and in contrast to our previous report [4] where the orientation of the MeOH was reversed.…”
Section: Resultscontrasting
confidence: 96%
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“…This is supported by weak O−H…Br H−bonds (H…Br 2.75 Å; O…Br 3.30(2) Å) along the c axis. Given disorder of the MeOH over 6 symmetry related positions and the uncertainty in the position of the hydroxyl H−atom these assignments are not definitive, but appear to be correct and in contrast to our previous report [4] where the orientation of the MeOH was reversed.…”
Section: Resultscontrasting
confidence: 96%
“…This compound emerged as the most likely contender, from a series of hexaamineiron(II) compounds, to show SCO. This theoretical prediction proved to be correct and the compound [Fe(tame) 2 ]Cl 2 .MeOH showed a solid state, temperature‐dependent HS/LS interconversion [4] which validated a theoretical chemistry‐led approach to SCO compounds.…”
Section: Introductionsupporting
confidence: 54%
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