The magnetic response of a set of 20 molecules, their dications and their dianions has been studied by the NICS‐XY method, and the results have been compared with first principles current density maps. The molecules have been built from pentalene and s‐indacene by single and double annulation of cyclobutadiene, benzene and benzocyclobutadiene in an alternate fashion on both sides of the molecules. The prediction of tropicities obtained by the NICS‐XY method are overall consistent with the current density maps. A literal code, developed to give a compact description of the tropicities of currents flowing around rings and bonds cut by the scan trajectory shows that, in most cases, the NICS‐XY method leads to an exact match with the current density analyses. Mismatches are generally due to small circulations out of the scan trajectory, and they do not correspond to misinterpretations of the overall tropicities. The dataset provides several cases where the prediction of the overall antiaromatic/aromatic response by the 4n/4n+2 count of π electrons fails.

中文翻译：

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与第一性原理电流密度图相比，环化的戊烯和s-茚满中心中的局部，半全局和全局环电流的NICS-XY-Scan预测。

通过NICS- XY方法研究了一组20个分子，其指示和它们的阴离子的磁响应，并将结果与​​第一原理电流密度图进行了比较。这些分子是由戊烯和s茚满二烯通过交替交替地在分子两侧单环环丁二烯，苯和苯并环丁二烯构建的。通过NICS- XY方法获得的热带预报与当前的密度图总体上是一致的。文字代码被开发出来，以简洁地描述在扫描轨迹切割的环和键周围流过的电流的方向性，表明在大多数情况下，NICS- XY方法导致与电流密度分析的精确匹配。失配通常是由于扫描轨迹外的小环流引起的，它们并不对应于对整体热带的误解。该数据集提供了几种情况，其中无法通过π电子的4 n / 4 n +2计数来预测总体抗芳烃/芳烃反应。