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  Dynamic Jahn–Teller effect in the metastable high-spin state of solvated [Fe(terpy)2]2+

Zhang, X., Lawson Daku, M. L., Zhang, J., Suarez-Alcantara, K., Jennings, G., Kurtz, C. A., et al. (2015). Dynamic Jahn–Teller effect in the metastable high-spin state of solvated [Fe(terpy)2]2+. Journal of Physical Chemistry C, 119(6), 3312-3321. doi:10.1021/jp5117068.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-60C2-1 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-60C8-6
Genre: Journal Article

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Zhang, X., Author
Lawson Daku, M. L., Author
Zhang, J., Author
Suarez-Alcantara, K., Author
Jennings, G., Author
Kurtz, C. A., Author
Canton, S. E.1, Author              
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1Research Group of Structural Dynamics of (Bio)Chemical Systems, MPI for Biophysical Chemistry, Max Planck Society, ou_578564              

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 Abstract: Characterizing structural distortions in the metastable spin states of d4–d7 transition metal ion complexes is crucial to understand the nature of their bistability and eventually control their switching dynamics. In particular, the impact of the Jahn–Teller effect needs to be assessed for any electronic configuration that could be effectively degenerate, as in e.g. the high-spin (HS) manifold of highly symmetric homoleptic FeII complexes. However, capturing its manifestations remains challenging since crystallization generally alters the molecular conformations and their interconversion. With the rapid progress of ultrafast X-ray absorption spectroscopy, it is now possible to collect data with unprecedented signal-to-noise ratio, opening up for detailed structural characterization of transient species in the homogeneous solution phase. By combining the analysis of picosecond X-ray absorption spectra with DFT simulations, the structure of the photoinduced HS state is elucidated for solvated [Fe(terpy)2]2+ (terpy = 2,2′:6′,2″-terpyridine). This species can be viewed as the average 5B structure in D2 symmetry that originates from a dynamic Jahn–Teller effect in the HS manifold. These results evidence the active role played by this particular instance of vibronic coupling in the formation of the HS state for this benchmark molecule. Ultimately, correlating the interplay between intramolecular and intermolecular degrees of freedom to conformational strain and distortions in real time should contribute to the development of advanced functionalities in transition metal ion complexes.

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Language(s): eng - English
 Dates: 2015-02-032015
 Publication Status: Published in print
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 Rev. Method: Peer
 Identifiers: DOI: 10.1021/jp5117068
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Title: Journal of Physical Chemistry C
Source Genre: Journal
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Pages: - Volume / Issue: 119 (6) Sequence Number: - Start / End Page: 3312 - 3321 Identifier: -