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Spatial ring current model for the prismane molecule

机译:棱烷分子的空间环流模型

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摘要

Spatial models of magnetic-field induced electronic ring currents have been constructed for the prismane molecule via stagnation graphs and current density maps. These tools provide an insight into the complicated phenomenology resulting from competition of diatropic and paratropic regimes that determine the magnitude of various components of magnetic susceptibility and magnetic shielding of hydrogen and carbon nuclei. Shielding density maps show that the differential Biot-Savart law, along with an atlas of the current density field, explains magnetic shielding at hydrogen and carbon nuclei and virtual shielding at ring and cage centers.
机译:通过停滞图和电流密度图为三the烷分子构建了磁场感应电子环电流的空间模型。这些工具提供了对复杂的现象学的洞察力,这些现象是由变质和顺温体系竞争所决定的,这些竞争决定了磁化率以及氢和碳核磁屏蔽的各种成分的大小。屏蔽密度图显示,微分的Biot-Savart定律以及电流密度场图集解释了氢和碳核的磁屏蔽以及环和笼中心的虚拟屏蔽。

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