The zz component of the nucleus independent chemical shift or the NICSzz is commonly used as a quantifier of the (anti)aromatic character of a (sub)system. One of the underlying assumptions is that a position can be found where the “aromatic” ring currents are adequately reflected in the corresponding NICSzz value. However, as the NICSzz is the result of an integration over the entire space, it no longer explicitly contains the information needed to quantify the separate contributions arising from underlying current density patterns. In this study, we will show that these contributions can be revealed by resolving the NICSzz into orbitals, sign, and positions. Our analysis of benzene in terms of these resolutions shows that the same underlying current density can lead to highly complex shielding patterns that vary greatly depending on the position of the NICSzz ‐probe. As such, our results indicate that any analysis solely based on NICSzz ‐values can lead to results that are difficult to interpret, even if the system under study is considered to be well‐known. © 2017 Wiley Periodicals, Inc.

中文翻译：

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通过解析轨道、符号和位置来解释 NICSzz 的行为

与核无关的化学位移或 NICSzz 的 zz 分量通常用作（亚）系统的（反）芳香特征的量词。一个基本假设是可以找到一个位置，在该位置可以在相应的 NICSzz 值中充分反映“芳香”环电流。然而，由于 NICSzz 是整个空间整合的结果，它不再明确包含量化由潜在电流密度模式引起的单独贡献所需的信息。在这项研究中，我们将展示这些贡献可以通过将 NICSzz 分解为轨道、符号和位置来揭示。我们根据这些分辨率对苯的分析表明，相同的潜在电流密度会导致高度复杂的屏蔽模式，这些模式因 NICSzz 探针的位置而异。因此，我们的结果表明，任何仅基于 NICSzz 值的分析都可能导致难以解释的结果，即使所研究的系统被认为是众所周知的。© 2017 威利期刊公司。