On the electronic structure of methyl butyrate and methyl valerate

Małgorzata A. Śmiałek, Denis Duflot, Nykola C. Jones, Søren Vrønning Hoffmann, Lucia Zuin, Michael Macdonald, Nigel J. Mason, Paulo Limão-Vieira

Research output: Contribution to journalArticlepeer-review

Abstract

Abstract: We present novel results of the analysis of the electronic structure of two aliphatic esters: methyl butyrate and methyl valerate. High-resolution photoabsorption spectra were collected and analyzed over the energy range 4.0–10.8 eV and showed for both the molecules not only a clear band of the HOMO to LUMO transition, but also vibronic structure associated with the first Rydberg-valence transition. Photoelectron spectra recorded from 9 to over 28 eV revealed many ionization states with the first adiabatic ionization energies found to be 9.977 eV and 9.959 eV for methyl butyrate and methyl valerate, respectively. Ab initio calculations have been performed in order to help assign the photoabsorption and photoelectron features. Photolysis life times in the atmosphere were calculated revealing that photolysis is not competitive over hydroxyl radical scavenging in the process of removal of these esters from the atmosphere. Graphical abstract: [Figure not available: see fulltext.]

Original languageEnglish
Article number153
JournalEuropean Physical Journal D
Volume74
Issue number7
DOIs
Publication statusPublished - 1 Jul 2020

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