On the electronic structure of methyl butyrate and methyl valerate
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THE EUROPEAN PHYSICAL JOURNAL D
Regular Article
On the electronic structure of methyl butyrate and methyl valerate?,?? ´ Malgorzata A. Smia lek1,a , Denis Duflot2 , Nykola C. Jones3 , Søren Vrønning Hoffmann3 , Lucia Zuin4 , Michael Macdonald4 , Nigel J. Mason5 , and Paulo Lim˜ao-Vieira6 1
2 3 4 5 6
Department of Control and Power Engineering, Faculty of Ocean Engineering and Ship Technology, Gda´ nsk University of Technology, Gabriela Narutowicza 11/12, Gda´ nsk 80-233, Poland Univ. Lille, CNRS, UMR 8523 – PhLAM – Physique des Lasers Atomes et Molcules, Lille 59000, France ISA, Department of Physics and Astronomy, Aarhus University, Ny Munkegade, Building 1520, Aarhus C 8000, Denmark Canadian Light Source Inc., 44 Innovation Boulevard, Saskatoon S7N 2V3, Canada School of Physical Sciences, Ingram Building, University of Kent, Canterbury CT2 7NH, UK Atomic and Molecular Collisions Laboratory, CEFITEC, Department of Physics, Universidade NOVA de Lisboa, Caparica 2829-516, Portugal Received 29 February 2020 / Received in final form 14 April 2020 Published online 7 July 2020 c The Author(s) 2020. This article is published with open access at Springerlink.com
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.
1 Introduction The knowledge of the electronic structure and properties of esters is of common interest in many disparate areas and therefore has been studied over many decades, however the data still needs to be updated either because they are outdated, were recorded with poor resolution, or are simply absent. Esters occur both naturally, being secreted from plants, and as a by-product of industrial processes. These compounds are widely used in the food and flavoring industry due to their distinct aroma [1,2], but they also are of potential interest to astrochemists, who find the smallest members of this group in the interstellar medium, which is of interest for their possible role in the origins of life [3]. Both molecules of interest can serve as insecticides [4]. Methyl valerate in its pure form is used as plasticizer [5] and shows potential for use in the production of biofuels [6]. Due to their low vapour pressure that makes th
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