title: Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes.
abstract: In this study, we examine a large range of organometallic iron(II) complexes with the aim of computationally identifying the most promising ones in terms of photophysical properties. These complexes combine polypyridine, bis(phosphine), and carbon-bound ligands. Density functional theory has allowed us to establish a comparative Jablonski diagram displaying the lowest singlet, triplet, and quintet states. All of the proposed FeN5C or FeN3P2C complexes unfavorably possess a lowest triplet state of metal-centered (MC) nature. Among the FeN4C2 and FeN2P2C2 series, the carbene complexes display the least favorable excited-state distribution, also having a low-lying (3)MC state. Validating our design strategy, we are now able to propose seven iron(II) complexes displaying a lowest excited state of triplet metal-to-ligand charge-transfer nature.
authors.affiliation: Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS, Université Toulouse III Paul Sabatier , Toulouse 31062, France.
authors.forename: Isabelle M
authors.initials: IM
authors.lastname: Dixon
authors.affiliation: Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS, Université Toulouse III Paul Sabatier , Toulouse 31062, France.
authors.forename: Gauthier
authors.initials: G
authors.lastname: Boissard
authors.affiliation: Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS, Université Toulouse III Paul Sabatier , Toulouse 31062, France.
authors.forename: Hannah
authors.initials: H
authors.lastname: Whyte
authors.affiliation: Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS, Université Toulouse III Paul Sabatier , Toulouse 31062, France.
authors.forename: Fabienne
authors.initials: F
authors.lastname: Alary
authors.affiliation: Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS, Université Toulouse III Paul Sabatier , Toulouse 31062, France.
authors.forename: Jean-Louis
authors.initials: JL
authors.lastname: Heully