Can range-separated functionals be optimally tuned to predict spectra and excited state dynamics in photoactive iron complexes?

ABSTRACT: Density functional theory is an efficient computational tool to investigate photophysical and photochemical processes in transition metal complexes, giving invaluable assistance in interpreting spectroscopic and catalytic experiments. Optimally tuned range-separated functionals are particularly promising, as they were created to address some of the fundamental deficiencies present in approximate exchange-correlation functionals. In this paper, we scrutinize the selection of optimally tuned parameters and its influence on the excited state dynamics, using the example of the iron complex [Fe(cpmp)₂]²⁺ with push-pull ligands. Various tuning strategies are contemplated based on pure self-consistent DFT protocols, as well as on the comparison with experimental spectra and

SUBMITTER: Zobel JP 

PROVIDER: S-EPMC9906774 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature