Issue 10, 2022

Electron and ion spectroscopy of the cyclo-alanine–alanine dipeptide

Abstract

The VUV photoionisation and photofragmentation of cyclo-alanine–alanine (cAA) has been studied in a joint experimental and theoretical work. The photoelectron spectrum and the photoelectron–photoion coincidence (PEPICO) measurements, which enable control of the energy being deposited, combined with quantum chemistry calculations, provide direct insight into the cAA molecular stability after photoionisation. The analysis of the ion-neutral coincidence experiments with the molecular dynamics simulations and the exploration of the potential energy surface allows a complete identification of the fragmentation pathways. It has been found that the fragmentation always starts with the ring opening through the C–C bond cleavage, followed by release of neutral CO or HNCO moieties.

Graphical abstract: Electron and ion spectroscopy of the cyclo-alanine–alanine dipeptide

Supplementary files

Article information

Article type
Paper
Submitted
20 dec 2021
Accepted
15 feb 2022
First published
15 feb 2022
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2022,24, 5855-5867

Electron and ion spectroscopy of the cyclo-alanine–alanine dipeptide

J. Chiarinelli, D. Barreiro-Lage, P. Bolognesi, R. Richter, H. Zettergren, M. H. Stockett, S. Díaz-Tendero and L. Avaldi, Phys. Chem. Chem. Phys., 2022, 24, 5855 DOI: 10.1039/D1CP05811H

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