Spatial ring current model of the [2.2]paracyclophane molecule

J Phys Chem A. 2007 Apr 26;111(16):3110-23. doi: 10.1021/jp067540o. Epub 2007 Mar 29.

Abstract

A representation of the current density induced in the [2.2]paracyclophane molecule by a homogeneous magnetic field parallel to the line joining the centers of the phenylene rings is given in compact form by a stagnation graph that conveys essential information. Analogous graphs were obtained for two perpendicular directions. Plots of streamlines are also reported to complete a ring current model that has been proved useful to understand the magnetropicity of the system. Stagnation graphs, maps of streamlines and moduli of the current density, and plots of Biot-Savart magnetic shielding density provide a basic tool kit for rationalizing magnetic response of complex systems.