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Spin crossover in a hexaamineiron(II) complex : experimental confirmation of a computational prediction
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Bernhardt, Paul V., Bilyj, Jessica K., Brosius, Victor, Chernyshov, Dmitry, Deeth, Robert J., Foscato, Marco, Jensen, Vidar R., Mertes, Nicole, Riley, Mark J. and Törnroos, Karl W. (2018) Spin crossover in a hexaamineiron(II) complex : experimental confirmation of a computational prediction. Chemistry - A European Journal, 24 (20). pp. 5082-5085. doi:10.1002/chem.201705439 ISSN 0947-6539.
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Official URL: http://dx.doi.org/10.1002/chem.201705439
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 d6 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 T1/2=140 K. Single crystal, variable‐temperature optical spectroscopy of [FeII(tame)2]Cl2⋅MeOH is consistent with this change in electronic ground state. These experimental results confirm the spin activity predicted for [FeII(tame)2]2+ during its de novo artificial evolution design as a spin‐crossover complex [Chem. Inf. Model. 2015, 55, 1844], offering the first experimental validation of a functional transition‐metal complex predicted by such in silico molecular design methods. Additional quantum chemical calculations offer, together with the crystal structure analysis, insight into the role of spin‐passive structural components. A thermodynamic analysis based on an Ising‐like mean field model (Slichter–Drickammer approximation) provides estimates of the enthalpy, entropy and cooperativity of the crossover between the high and low spin states.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||
SWORD Depositor: | Library Publications Router | ||||
Journal or Publication Title: | Chemistry - A European Journal | ||||
Publisher: | Wiley | ||||
ISSN: | 0947-6539 | ||||
Official Date: | 29 January 2018 | ||||
Dates: |
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Volume: | 24 | ||||
Number: | 20 | ||||
Page Range: | pp. 5082-5085 | ||||
DOI: | 10.1002/chem.201705439 | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Reuse Statement (publisher, data, author rights): | ** From Crossref via Jisc Publications Router. ** Licence for VoR version of this article starting on 29-01-2018: http://creativecommons.org/licenses/by-nc-nd/4.0/ | ||||
Access rights to Published version: | Open Access (Creative Commons) | ||||
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