Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations.

ABSTRACT: The ultrafast dynamical response of solute-solvent interactions plays a key role in transition metal complexes, where charge transfer states are ubiquitous. Nonetheless, there exist very few excited-state simulations of transition metal complexes in solution. Here, we carry out a nonadiabatic dynamics study of the iron complex [Fe(CN)₄(bpy)]^2- (bpy = 2,2'-bipyridine) in explicit aqueous solution. Implicit solvation models were found inadequate for reproducing the strong solvatochromism in the absorption spectra. Instead, direct solute-solvent interactions, in the form of hydrogen bonds, are responsible for the large observed solvatochromic shift and the general dynamical behavior of the complex in water. The simulations reveal an overall intersystem crossing time scal

SUBMITTER: Zederkof DB 

PROVIDER: S-EPMC9305979 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature