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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Cooperativity of the Activated CH/pi Interaction Probed through CH Stretching Vibrations in Phenol-(Acetylene)(n) (similar to 16 <= n <= similar to 30) and (Acetylene)(n)(+) (10 <= n <= 70) Clusters
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Cooperativity of the Activated CH/pi Interaction Probed through CH Stretching Vibrations in Phenol-(Acetylene)(n) (similar to 16 <= n <= similar to 30) and (Acetylene)(n)(+) (10 <= n <= 70) Clusters

机译：通过酚 - （乙炔）（n）（类似于16 <= N <= 30）和（乙炔）（n）（+）（10 <= n）（10 <= n <= 70）簇

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摘要

The acidity of acetylene CH is stronger than that of alkane CH, and the attractive interaction between an acetylene CH with pi-electrons, which shows a clear hydrogen bond property, is called activated CH/pi interaction. In this study, cooperative enhancement of the activated CH/pi interaction has been probed through the cluster size dependence of the red shift of the acetylene CH stretching vibrational band in neutral phenol-(acetylene), (Acetylene)(n) (similar to 16 <= n <= similar to 30) and (Acetylene)(n)(+) (10 <= n <= 70). In both the clusters, the characteristic asymmetric (red-shaded) shape of the CH stretch band has been observed. This band shape means that the magnitude of the activated CH/pi interaction is enhanced by its cooperativity in the interior moiety of the cluster. The red-shifted component of the band extends with increasing cluster size, and the edge of this component seems to reach to the CH stretch band position of crystalline acetylene at the size of n = 20-30, indicating that dozens of molecules need to interact each other to maximize cooperativity in the activated CH/pi interaction of acetylene. On the other hand, the peak position of the band does not converge to that of crystalline acetylene in the observed size range. The present result suggests that the spectral convergence of acetylene clusters to the bulk may occur in the cluster size range of hundreds or larger.
机译：乙炔CH的酸性比烷烃CH强，乙炔CH与π电子之间的吸引相互作用显示出明显的氢键性质，称为活化CH/pi相互作用。在这项研究中，通过中性苯酚-（乙炔），（乙炔）（n）（类似于16<=n<=30）和（乙炔）（n）（+）（10<=n<=70）中乙炔CH伸缩振动带的红移的团簇大小依赖性，探索了活化CH/pi相互作用的协同增强。在这两个团簇中，观察到CH拉伸带的特征不对称（红色阴影）形状。这种能带形状意味着，活化的CH/pi相互作用的大小因其在簇内部分的协同性而增强。该带的红移分量随着团簇尺寸的增加而扩展，并且该分量的边缘似乎达到了晶体乙炔的CH伸缩带位置，尺寸为n=20-30，这表明几十个分子需要相互作用，以最大限度地提高乙炔活化CH/pi相互作用中的协同性。另一方面，在观察到的尺寸范围内，谱带的峰值位置并不收敛于结晶乙炔的峰值位置。目前的结果表明，乙炔团簇的光谱会聚可能发生在数百或更大的团簇大小范围内。

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