Electron attachment to CH3COCl molecule and clusters

TL;DR

This study explores how electrons attach to acetyl chloride molecules and clusters, revealing that the environment significantly influences the resulting chemical products.

Contribution

The study demonstrates that electron attachment outcomes in clusters differ from isolated molecules, highlighting the solvent's critical role.

Findings

Dissociative electron attachment to acetyl chloride produces Cl− as the main product.

Cluster ion series (AC)nCl−, (AC)nHCl2−, and [(AC)n–H]− are observed, matching calculated energetics.

Electron attachment in clusters of AC, TFAC, and TCA yields distinct products compared to isolated molecules.

Abstract

We investigate the electron attachment of acetyl chloride CH3COCl (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)nCl− series in clusters. The weaker ion series identified in the cluster mass spectra correspond to (AC)nHCl2− and hydrogen abstraction fragments [(AC)n–H]−, in full agreement with calculated energetics. We compare the present results for AC with previously studied trifluoroacetyl chloride CF3COCl (TFAC) and trichloroacetic acid CCl3COOH (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.

Electron attachment to halogenated molecules and their clusters: in acetyl chloride, trifluoroacetyl chloride, and trichloroacetic acid, single molecules yield a chlorine anion, while in molecular clusters, distinct products are formed.

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