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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Is Nucleus-Independent Chemical Shift Scan a Reliable Aromaticity Index for Planar Heteroatomic Ring Systems?
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Is Nucleus-Independent Chemical Shift Scan a Reliable Aromaticity Index for Planar Heteroatomic Ring Systems?

机译：对于平面杂原子环系统，与核无关的化学位移扫描是否是可靠的芳香指数？

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摘要

Density functional theoretical investigation has been performed to explore the reliability of the nucleus-independent chemical shift(NICS)scheme in assessing aromatic behavior of some planar six-membered heteroatomic systems.It has been observed that the NICS scan and the diamagnetic and paramagnetic contributions of the in-plane and out-of-plane components are quite reliable in assessing any aromatic or antiaromatic behavior in borazine.However,for boraphosphabenzene,the aromatic stabilization energy is too small to consider it as an aromatic system but the NICS scans and the homodesmotic reactions suggest an opposite trend.Interestingly,in the case of alumazene,a very shallow minimum is observed for the out-of-plane component,which suggests the presence of weak diamagnetic ring current.However,the diamagnetic and paramagnetic contribution curves to the out-of-plane component for alumazene clearly reveal a net paramagnetic contribution.Thus we may surmise that apart from the single NICS value,the NICS scan also is not a very authentic tool for the assessment of aromaticity of planar six-membered heteroatomic systems.
机译：进行了密度泛函理论研究，以探索核独立化学位移（NICS）方案在评估某些平面六元杂原子系统的芳族行为方面的可靠性。已观察到NICS扫描以及NSC的反磁性和顺磁性贡献面内和面外成分在评估硼嗪中的任何芳族或抗芳族行为方面都非常可靠。但是，对于硼磷苯而言，芳族稳定能太小，无法将其视为芳族体系，但NICS会进行扫描并进行同质有趣的是，在铝腈的情况下，观察到面外分量的最小值非常浅，这表明存在弱的反磁性环电流。但是，反磁性和顺磁性的贡献却向外弯曲。铝氮烷的平面成分清楚地显示出净顺磁作用，因此我们可以推测除单个NI外CS值，NICS扫描也不是评估平面六元杂原子系统芳构性的非常可靠的工具。

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