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Cover Image, Volume 39, Issue 9
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2018-02-09 , DOI: 10.1002/jcc.25182


The image shows the spatial resolution of the zz component of the Nucleus Independent Chemical Shift (NICSzz) for two different probe points for benzene. NICSzz is commonly used as a quantifier of (anti)aromaticity. A NICSzz value is only a single scalar value and as a consequence, the interpretation of the value in terms of the underlying current density patterns is not straightforward. A detailed analysis of a NICSzz value is feasible by its resolution in space and sign. The cover image visualizes the spatial resolution for two different NICSzz probe points, one in the center of the molecule and one above the center of the molecule. On page 511, Patrick Bultinck and colleagues demonstrate the use of the resolutions in space, sign and orbitals in the interpretation of single scalar NICSzz values. (DOI: 10.1002/jcc.25095)
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中文翻译:

封面图片,第39卷,第9期

该图显示了针对苯的两个不同探针点的独立于核的化学位移(NICSzz)的zz分量的空间分辨率。NICSzz通常用作(反)芳香性的量词。NICSzz值仅是一个标量值,因此,根据基本电流密度模式对值进行解释并不简单。通过解析NICSzz值的空间和符号,可以对NICSzz值进行详细分析。封面图像显示了两个不同NICSzz探针点的空间分辨率,一个在分子中心,一个在分子中心上方。在第511页,Patrick Bultinck及其同事演示了在解析单个标量NICSzz值时在空间,符号和轨道中的分辨率的使用。(DOI:10.1002 / jcc.25095)
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更新日期:2018-02-09
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