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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Local aromaticities in large polyacene molecules
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Local aromaticities in large polyacene molecules

机译：大型并苯分子的局部芳香性

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摘要

There has been controversy on the relative aromaticities of individual rings in a large polyacene molecule. Nucleus-independent chemical shift (NICS) values suggest that the highly reactive inner rings might be more aromatic than the outer ones and even more aromatic than benzene. We evaluated the bond resonance energies (BREs) and hypothetical geometry-independent T-electron currents for a series of linear polyacenes and noticed that for large polyacene molecules the inner rings are never more aromatic than the outer ones. Global HOMA (harmonic oscillator model of aromaticity) values are highly correlative with percentage topological resonance energies (% TREs) but not with average NICS values. Magnetic properties, such as NICS and ring-current intensity, are highly dependent on molecular geometry and so must be carefully related to aromaticity.
机译：大型并苯分子中各个环的相对芳香性一直存在争议。独立于核的化学位移（NICS）值表明，高反应性内环可能比外环更芳香，甚至比苯更芳香。我们评估了一系列线性聚并苯的键共振能量（BRE）和与假设几何形状无关的T电子电流，并注意到对于大并苯分子，内环永远比外环芳香。全局HOMA（芳香族谐波振荡器模型）值与拓扑共振能量百分比（％TRE）高度相关，但与平均NICS值不相关。磁性，例如NICS和环电流强度，在很大程度上取决于分子的几何形状，因此必须与芳香性密切相关。

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