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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Complexation of Allyl Radicals and Hydrochloric Acid in Helium Nanodroplets
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Complexation of Allyl Radicals and Hydrochloric Acid in Helium Nanodroplets

机译：氦纳米液滴中烯丙基自由基和盐酸的络合

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摘要

Infrared spectra of the allyl radicalHCl complex in superfluid helium nanodroplets have been recorded in the IR frequency range of 2750-3120 cm(-1). Six fundamental bands were observed, five of which have been assigned to the CH stretch vibrations of the allyl radical. No additional C-H bands were observed upon the binding of HCl. The band at 2800.3 cm(-1) can unambiguously be assigned to the bound HCl stretch, which is red-shifted by 106 cm(-1) compared to that of the free HCl. Stark spectra and pickup curves were recorded and support our assignment. In accompanying ab initio calculations, we found four equivalent minima and computed a two-dimensional potential energy surface for the HCl positioning on the allyl radical plane at the CCSD(T)/TZVPP level. Based on our findings, we conclude that the ground-state structure of the complex shows two energetically equivalent T-shaped minimum structures. Because of small barriers between the two minima, a delocalization of the HCl is anticipated.
机译：红外光谱在2750-3120 cm（-1）的红外光谱中记录了烯丙基HCl络合物在超流体氦纳米滴中的红外光谱。观察到六个基带，其中五个已分配给烯丙基的CH拉伸振动。 HCl结合后未观察到其他C-H带。 2800.3 cm（-1）处的谱带可以明确分配给绑定的HCl片段，与游离HCl相比，该片段红移了106 cm（-1）。记录了斯塔克光谱和拾取曲线，并支持我们的任务。在从头算起的伴随计算中，我们找到了四个等效极小值，并针对HCl在CCSD（T）/ TZVPP水平上烯丙基自由基平面上的定位，计算了二维势能面。根据我们的发现，我们得出结论，复合物的基态结构显示出两个能量等效的T形最小结构。由于这两个最小值之间的障碍很小，因此可以预料到HCl的离域。

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