Open AccessComputational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes
Author(s) -
Isabelle M. Dixon,
Gauthier Boissard,
Hannah Whyte,
Fabienne Alary,
JeanLouis Heully
Publication year - 2016
Publication title -
inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.348
H-Index - 233
eISSN - 1520-510X
pISSN - 0020-1669
DOI - 10.1021/acs.inorgchem.6b00223
Subject(s) - chemistry , singlet state , excited state , carbene , organometallic chemistry , triplet state , group 2 organometallic chemistry , ligand (biochemistry) , phosphine , computational chemistry , series (stratigraphy) , density functional theory , metal , photochemistry , molecule , crystallography , atomic physics , catalysis , organic chemistry , crystal structure , paleontology , biology , biochemistry , physics , receptor
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.
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