Sundholm Dage, Dimitrova Maria, Berger Raphael J F
Department of Chemistry, Faculty of Science, FI-00014 University of Helsinki, P.O. Box 55, A. I. Virtasen aukio 1, Finland.
Chemistry of Materials, Paris-Lodron University of Salzburg, Jakob-Haringerstr. 2A, A-5020 Salzburg, Austria.
Chem Commun (Camb). 2021 Nov 23;57(93):12362-12378. doi: 10.1039/d1cc03350f.
We give an overview of the molecular response to an external magnetic field perturbing quantum mechanical systems. We present state-of-the-art methods for calculating magnetically-induced current-density susceptibilities. We discuss the essence and properties of current-density susceptibilities and how molecular magnetic properties can be calculated from them. We also review the theory of spin-current densities, how relativity affects current densities and magnetic properties. An overview of the magnetic ring-current criterion for aromaticity is given, which has implications on theoretical and experimental research. The recently reported theory of antiaromaticity and how molecular symmetry affects the magnetic response are discussed and applied to closed-shell paramagnetic molecules. The topology of magnetically induced current densities and its consequences for molecular magnetic properties are also presented with twisted and toroidal molecules as examples.
我们概述了量子力学系统受到外部磁场扰动时的分子响应。我们介绍了计算磁感应电流密度磁化率的最新方法。我们讨论了电流密度磁化率的本质和特性，以及如何从它们计算分子磁性。我们还回顾了自旋电流密度理论，相对论如何影响电流密度和磁性。给出了芳香性的磁环电流判据概述，这对理论和实验研究都有影响。讨论了最近报道的反芳香性理论以及分子对称性如何影响磁响应，并将其应用于闭壳层顺磁分子。还以扭曲分子和环形分子为例，介绍了磁感应电流密度的拓扑结构及其对分子磁性的影响。
