Ultrafast solvent migration in an iron complex revealed by nonadiabatic dynamics simulations.

ABSTRACT: The response of a solvation shell to molecular solute photoexcitation is an ubiquitous phenomenon of great relevance in chemistry. This response can occur within just few tens of femtoseconds, making it very challenging to resolve experimentally. Thus, the details of the (an)isotropy of the solvent response around a solute, the presence of coherent solvent fluctuations, hydrogen bond reorganization mechanisms, and the intricate interplay between electronic, spin, nuclear, and solvent dynamics remain elusive. Here, we report large-scale nonadiabatic molecular dynamics simulations of [Fe(CN)₄(bipy)]^2- (bipy=2,2'-bipyridine) in water, where the electronic evolution from singlet metal-to-ligand charge transfer (MLCT) states to triplet MLCT and metal-centered (MC) states o

SUBMITTER: Polonius S 

PROVIDER: S-EPMC12100520 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature