Kerridge A
Department of Chemistry, Faraday Building, Lancaster University, Lancaster, LA1 4YB, UK.
Chem Commun (Camb). 2017 Jun 20;53(50):6685-6695. doi: 10.1039/c7cc00962c.
The electronic structure of f-element compounds is complex due to a combination of relativistic effects, strong electron correlation and weak crystal field environments. However, a quantitative understanding of bonding in these compounds is becoming increasingly technologically relevant. Recently, bonding interpretations based on analyses of the physically observable electronic density have gained popularity and, in this Feature Article, the utility of such density-based approaches is demonstrated. Application of Bader's Quantum Theory of Atoms in Molecules (QTAIM) is shown to elucidate many properties including bonding trends, orbital overlap and energy degeneracy-driven covalency, oxidation state identification and bond stability, demonstrating the increasingly important role that simulation and analysis play in the area of f-element bond characterisation.
由于相对论效应、强电子关联和弱晶体场环境的综合作用，f元素化合物的电子结构很复杂。然而，对这些化合物中键合的定量理解在技术上正变得越来越重要。最近，基于对可物理观测的电子密度分析的键合解释越来越受欢迎，在这篇专题文章中，展示了这种基于密度方法的实用性。研究表明，应用巴德的分子中原子量子理论（QTAIM）可以阐明许多性质，包括键合趋势、轨道重叠和能量简并驱动的共价性、氧化态识别和键稳定性，这表明模拟和分析在f元素键合表征领域正发挥着越来越重要的作用。
