Asymmetric conformation of the high-spin state of iron(II)-tris(2,2-bipyridine): Time-resolved x-ray absorption and ultraviolet circular dichroism

Asymmetric conformation of the high-spin state of iron(II)-tris(2,2-bipyridine): Time-resolved x-ray absorption and ultraviolet circular dichroism

We analyze the structures of the low-spin (LS) ground state and the high-spin (HS) lowest excited state of the iron-(II)-tris bipyridine complex ([Fe(bpy)3]2+) using density functional theory PBE methods, modeling the solvent interactions with conductor-like polarizable continuum model. These calcul...

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Main Authors: Nico Sanna, Costantino Zazza, Giovanni Chillemi, Elisabetta Pace, Francesco Cappelluti, Luigi Bencivenni, Malte Oppermann, Maurizio Benfatto, Majed Chergui
Format: Article
Language:English
Published: AIP Publishing LLC and ACA 2024-11-01
Series:Structural Dynamics
Online Access:http://dx.doi.org/10.1063/4.0000268
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http://dx.doi.org/10.1063/4.0000268

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