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电子与CHCOCl分子及团簇的附着。

Electron attachment to CHCOCl molecule and clusters.

作者信息

Kocábková Barbora, Ďurana Jozef, Rakovský Jozef, Poterya Viktoriya, Fárník Michal, Gatt Michael, Schöpfer Gabriel, Jung Philipp, Ončák Milan

机构信息

J. Heyrovský Institute of Physical Chemistry, v.v.i., The Czech Academy of Sciences Dolejškova 2155/3 182 23 Prague Czech Republic

Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck Technikerstraße 25 6020 Innsbruck Austria

出版信息

RSC Adv. 2025 Jul 10;15(29):23983-23993. doi: 10.1039/d5ra02679b. eCollection 2025 Jul 4.

Abstract

We investigate the electron attachment of acetyl chloride CHCOCl (AC) molecules and clusters in a molecular beam experiment and by extensive theoretical calculations. The main product of dissociative electron attachment (DEA) to the AC molecule is Cl, which leads to the main (AC) Cl series in clusters. The weaker ion series identified in the cluster mass spectra correspond to (AC) HCl and hydrogen abstraction fragments [(AC) -H], in full agreement with calculated energetics. We compare the present results for AC with previously studied trifluoroacetyl chloride CFCOCl (TFAC) and trichloroacetic acid CClCOOH (TCA) molecules and clusters. DEA of the three isolated molecules results in the main fragment Cl; however, the electron attachment to their clusters produces distinctly different cluster ions. This demonstrates that the outcomes of reactions of electrons with molecules in an environment cannot easily be predicted from the DEA of isolated molecules, and the solvent plays a key role in the process.

摘要

我们通过分子束实验和广泛的理论计算,研究了乙酰氯(CH₃COCl,简称AC)分子及其团簇的电子附着过程。对AC分子进行解离电子附着(DEA)的主要产物是Cl,这导致了团簇中主要的(AC)Cl系列。在团簇质谱中识别出的较弱离子系列对应于(AC)HCl和氢提取碎片[(AC) -H],这与计算出的能量完全一致。我们将AC的当前结果与之前研究的三氟乙酰氯(CF₃COCl,简称TFAC)和三氯乙酸(CCl₃COOH,简称TCA)分子及其团簇进行了比较。这三种孤立分子的DEA产生主要碎片Cl;然而,电子与它们团簇的附着产生了明显不同的团簇离子。这表明,在环境中电子与分子反应的结果不能轻易地从孤立分子的DEA中预测出来,并且溶剂在这个过程中起着关键作用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4a28/12242388/8b7c37f5ab23/d5ra02679b-f1.jpg

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