What is it about?
We analyze the spectroscopic properties of the low-spin ground state and the high-spin lowest excited state of the iron-(II)-tris bipyridine organometallic complex. Results are globally benchmarked against a wide range of experimental observables.
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Why is it important?
The results of the calculations are benchmarked against the available experimental observables, namely, the ultraviolet-visible absorption spectra, the steady-state and transient Fe K-edge XANES spectra and ultraviolet circular dichroism spectra for both the LS and HS states. Bearing in mind that we are dealing with the most probable configuration of a rather floppy molecule, the simulations do provide good agreement with the experiment, correlating these very diverse observables to one set of structural parameters. The observed symmetry reduction along the Low Spin(singlet)→High Spin(quintet) transition is expected to cause the mixing of electronic states and therefore the relatively short lifetime of the HS spin state.
Perspectives
This research confirms the already established D3 symmetric geometry of the Low Spin (LS, singlet) State, as well as a departure from this geometry for the High Spin state (HS, quintet multiplicity), with the appearance of inequivalent Fe–N bond elongations. Moreover, this work offers a common basis to the structural information encoded in the excited state CD and the Fe K XANES of the HS state tying together different structural IR, UV-visible, and x-ray observables.
Dr Costantino Zazza
Universita degli Studi della Tuscia
Read the Original
This page is a summary of: Asymmetric conformation of the high-spin state of iron(II)-tris(2,2-bipyridine): Time-resolved x-ray absorption and ultraviolet circular dichroism, Structural Dynamics, November 2024, American Institute of Physics,
DOI: 10.1063/4.0000268.
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