Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes
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https://figshare.com/articles/dataset/Computational_Estimate_of_the_Photophysical_Capabilities_of_Four_Series_of_Organometallic_Iron_II_Complexes/3404818
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资源简介：
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 3MC 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.
创建时间：
2016-05-31
