Barquera-Lozada José E
Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, Ciudad Universitaria, Coyoacán, Ciudad de México, 04510, Mexico.
J Comput Chem. 2019 Nov 15;40(30):2602-2610. doi: 10.1002/jcc.26018. Epub 2019 Jul 7.
The induced current density (J(r)) provides useful information about the electronic structure of molecules under a magnetic field (B). However, the analysis of its topology is cumbersome because of its vectorial nature. We show that its tropicity (direction of rotation) and its strength can be compressed in the triple product B ⋅ ∇ × J(r) (tpJ(r)) that is a scalar field. The topology of tpJ(r) has clear similarities to the Laplacian of the electron density. Additionally, the topology of aromatic and antiaromatic compounds is notoriously different. The vorticity of J(r) is helpful to define the circulation of the current density, C, that contrary to other methods, can be easily defined for individual rings in polycyclic molecules. This allows tpJ(r) to clearly reproduce the Clar's structure of polycyclic aromatic hydrocarbons. © 2019 Wiley Periodicals, Inc.
感应电流密度（J(r)）提供了有关磁场（B）下分子电子结构的有用信息。然而，由于其矢量性质，对其拓扑结构的分析很繁琐。我们表明，其旋向性（旋转方向）和强度可以压缩在三重积B ⋅ ∇ × J(r)（tpJ(r)）中，这是一个标量场。tpJ(r)的拓扑结构与电子密度的拉普拉斯算子有明显的相似之处。此外，芳香族和反芳香族化合物的拓扑结构差异显著。J(r)的涡度有助于定义电流密度的环流C，与其他方法不同的是，对于多环分子中的单个环，C可以很容易地定义。这使得tpJ(r)能够清晰地再现多环芳烃的克拉尔结构。© 2019威利期刊公司。
