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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Tunneling in the loss of hydrogen chloride from isopropyl chloride cation
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Tunneling in the loss of hydrogen chloride from isopropyl chloride cation

机译：隧道中的氯化氢从异丙基氯阳离子流失

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The unimolecular dissociation of isopropyl chloride cation has been investigated using mass-analyzed ion kinetic energy spectrometry. The C3H6 center dot+ ion was the only product ion in the metastable dissociation. The kinetic energy release distribution for the HCl loss was determined. Ab initio molecular orbital calculations were performed at the MP2/6-311++G(d,p) level together with single point energy calculations at the QCSID-(T)/6-311++G(2d,2p) level. The calculations show that the molecular ion rearranges to an ion-dipole complex prior to loss of HCl via a transition state containing a four-membered ring. The rearrangement involves H atom transfer. On the basis of the potential energy surface obtained for the loss of HCl and Cl center dot, the rate constants were calculated by transition-state statistical theories with considering tunneling effect. From the calculated result, it is proposed that the observed HCl loss would occur via tunneling through the barrier for isomerization to the ion-dipole complex, CH3CHCH2 center dot+center dot center dot center dot HCl.
机译：异丙基氯阳离子的单分子解离已使用质量分析离子动能谱进行了研究。 C3H6中心点+离子是亚稳解离中唯一的产物离子。确定了HCl损失的动能释放分布。在MP2 / 6-311 ++ G（d，p）一级进行了从头算分子轨道计算，在QCSID-（T）/ 6-311 ++ G（2d，2p）一级进行了单点能量计算。计算表明，在HCl丢失之前，分子离子通过包含四元环的过渡​​态重新排列成离子-偶极子配合物。重排涉及H原子转移。基于获得的HCl和Cl中心点损失的势能面，通过过渡态统计理论并考虑隧穿效应，计算出速率常数。根据计算结果，建议观察到的HCl损失将通过隧穿穿过异构化障碍形成离子-偶极配合物CH3CHCH2中心点+中心点中心点中心点HCl。

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