Dixon I M, Khan S, Alary F, Boggio-Pasqua M, Heully J-L
Laboratoire de Chimie et Physique Quantiques, UMR 5626 CNRS/Université Paul Sabatier, Toulouse, France.
Dalton Trans. 2014 Nov 14;43(42):15898-905. doi: 10.1039/c4dt01939c.
The abundance and low toxicity of iron with respect to ruthenium would certainly make it valuable for photophysical applications if one could circumvent its tendency to make high-spin compounds and the kinetic lability of its polypyridine complexes, both related to the presence of low-lying quintet metal-centered excited states. The aim of this study was to probe the photophysical potential of six cyclometallated Fe(ii) polypyridine complexes by means of ground state DFT and TDDFT calculations. Quantitative and qualitative indicators were extracted from such calculations and bring us to the conclusion that two complexes should display promising photophysical properties: Fe(NCN)(NNC) and Fe(NNC)2.
就钌而言，铁的丰度高且毒性低，如果能够克服其形成高自旋化合物的倾向以及其多吡啶配合物的动力学不稳定性（这两者都与低能级五重态金属中心激发态的存在有关），那么铁对于光物理应用肯定具有重要价值。本研究的目的是通过基态密度泛函理论（DFT）和含时密度泛函理论（TDDFT）计算来探究六种环金属化铁（II）多吡啶配合物的光物理潜力。从这些计算中提取了定量和定性指标，使我们得出结论：两种配合物应具有良好的光物理性质，即Fe(NCN)(NNC)和Fe(NNC)₂ 。
