Abstract
Transient electron density maps are derived from x-ray diffraction patterns of photoexcited [Fe(bpy)3 ]2+ (PF6 − )2 powder. Upon photoexcitation, the 5 T2 quintet state reveals a charge transfer from the PF6 − ions and from the Fe atoms to neighboring bpy units. The charge transfer from the Fe points to a partial and weak charge-transfer character of this state.
Highlights
We present the first femtosecond x-ray diffraction study of crystalline Fe(bpy)3(PF6)2 (iron(II)-tris-bipyridine hexafluorophosphate, Fig. 1a), a transition-metal complex consisting of the [Fe(bpy)3]2+ cations and two PF6− anions
Photoexcitation from the low-spin ground state into the singlet Metal-to-Ligand Charge Transfer (MLCT) states initiates an ultrafast cascade of intersystem crossing and vibronic relaxation processes that leads to the formation of the lowest excited 5T2 quintet state [1,2]
X-ray powder diffraction patterns of the electronically excited complexes recorded with a 100 fs time resolution allow to retrieve transient maps of electron density
Summary
We present the first femtosecond x-ray diffraction study of crystalline Fe(bpy)3(PF6)2 (iron(II)-tris-bipyridine hexafluorophosphate, Fig. 1a), a transition-metal complex consisting of the [Fe(bpy)3]2+ cations and two PF6− anions. Photoexcitation from the low-spin ground state into the singlet Metal-to-Ligand Charge Transfer (MLCT) states initiates an ultrafast cascade of intersystem crossing and vibronic relaxation processes that leads to the formation of the lowest excited 5T2 quintet state [1,2].
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