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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >State-selected unimolecular decomposition of δ-valerolactam ~+ and δ-valerolactam _2 ~+ cations: Theory and experiment
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State-selected unimolecular decomposition of δ-valerolactam ~+ and δ-valerolactam _2 ~+ cations: Theory and experiment

机译：δ-戊内酰胺〜+和δ-戊内酰胺_2〜+阳离子的状态选择单分子分解：理论与实验

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摘要

The near threshold photofragmentation pattern of δ-valerolactam ~+ and δ-valerolactam _2 ~+ has been recorded combining electron/ion coincidence techniques and vacuum ultraviolet synchrotron radiation. The experimental method yields the fragment intensity as a function of the internal energy deposited into the parent cation, up to 3.1 eV above the first ionization threshold. In parallel, ab initio studies on the δ-valerolactam ~+ and δ-valerolactam _2 ~+ cations and their ionic and neutral fragmentation products have been performed with the aim of determining the isomers of the ionic products observed experimentally as well as of their neutral counterparts. These computations were performed using the PBE0 exchange-correlation functional and the aug-cc-pVDZ basis set. We found good agreement between the calculated reaction enthalpies and experimental appearance energies of the ions. More generally, our experimental and theoretical results reveal that the fragmentation of the ionic species of interest leads to a multitude of neutral and ionic fragments, which may be formed after intramolecular isomerization and complex decomposition processes. Multistep reaction pathways are expected.
机译：结合电子/离子重合技术和真空紫外同步辐射，记录了δ-戊内酰胺〜+和δ-戊内酰胺_2〜+的近阈值光碎裂图。实验方法产生的碎片强度是沉积到母体阳离子中的内部能量的函数，最高比第一电离阈值高3.1 eV。同时，对δ-戊内酰胺〜+和δ-戊内酰胺_2〜+阳离子及其离子和中性碎片产物进行了从头开始的研究，目的是确定实验观察到的离子产物及其中性的异构体。同行。这些计算是使用PBE0交换相关函数和aug-cc-pVDZ基集执行的。我们发现计算出的反应焓与离子的实验出现能之间有很好的一致性。更一般而言，我们的实验和理论结果表明，感兴趣的离子物种的断裂会导致大量中性和离子片段，这些片段可能在分子内异构化和复杂的分解过程后形成。预期多步反应途径。

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