Dixon Isabelle M, Boissard Gauthier, Whyte Hannah, Alary Fabienne, Heully Jean-Louis
Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS, Université Toulouse III Paul Sabatier , Toulouse 31062, France.
Inorg Chem. 2016 Jun 6;55(11):5089-91. doi: 10.1021/acs.inorgchem.6b00223. Epub 2016 May 26.
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.
在本研究中，我们考察了一系列有机金属铁（II）配合物，目的是通过计算确定在光物理性质方面最具潜力的配合物。这些配合物结合了多吡啶、双（膦）和碳键合配体。密度泛函理论使我们能够建立一个比较性的雅布隆斯基图，展示最低单重态、三重态和五重态。所有提出的FeN5C或FeN3P2C配合物均不利地具有以金属为中心（MC）性质的最低三重态。在FeN4C2和FeN2P2C2系列中，卡宾配合物表现出最不利的激发态分布，也具有一个低位的（3）MC态。验证了我们的设计策略后，我们现在能够提出七种铁（II）配合物，它们显示出最低激发态为三重态金属到配体电荷转移性质。
