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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >All-Carbon, Neutral Analogue of ExBox~(4+): A DFT Study of Polycyclic Aromatic Hydrocarbon Binding
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All-Carbon, Neutral Analogue of ExBox~(4+): A DFT Study of Polycyclic Aromatic Hydrocarbon Binding

机译：ExBox〜（4+）的全碳中性类似物：多环芳烃键合的DFT研究

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摘要

To assess the role that electrostatic interactions play in the binding of polycyclic aromatic hydrocarbons within ExBox~(4+) 1, we report ωB97X-D/6-311G(d,p) computations of the binding of five small linear acenes with the hydrocarbon neutral analogue 5 in both the gas phase and acetonitrile solution. The terphenyl units of 5 are less bowed outward than are the ExBIPY units of 5, due to the lack of charge repulsion. This manifests in a much smaller ring strain energy in 5 than 1. The acenes bind to both 1 and 5 with increasing affinity as the size of the guest increases. The affinity of the PAHs to 1 is greater than the affinity to 5, though the difference in the binding enthapies to 1 and 5 is relatively small, ranging from 2.4 to 9.8 kcal mol-1. Electrostatics account for only 10-20% of the total binding energy.
机译：为了评估静电相互作用在ExBox〜（4+）1中多环芳烃键合中的作用，我们报告了ωB97X-D/ 6-311G（d，p）计算五个小线性并苯与烃的键合的计算气相和乙腈溶液中的中性类似物5。由于缺少电荷排斥，5的三联苯单元比5的ExBIPY单元向外弯曲少。这表明5中的环应变能比1小得多。当客体尺寸增加时，并苯以增加的亲和力与1和5结合。 PAH对1的亲和力大于对5的亲和力，尽管与1和5的结合焓的差异相对较小，范围为2.4至9.8 kcal mol-1。静电仅占总结合能的10-20％。

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