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Photoelectron spectroscopy of a series of acetate and propionate esters

Śmiałek, Małgorzata A.; Guthmuller, Julien; MacDonald, Michael A.; Zuin, Lucia; Delwiche, Jacques; Hubin-Franskin, Marie-Jeanne; Lesniewski, Tadeusz; Mason, Nigel J. and Limão-Vieira, Paulo (2017). Photoelectron spectroscopy of a series of acetate and propionate esters. Journal of Quantitative Spectroscopy and Radiative Transfer, 200 pp. 206–214.

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DOI (Digital Object Identifier) Link: https://doi.org/10.1016/j.jqsrt.2017.06.018
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Abstract

The electronic state and photoionization spectroscopy of a series of acetate esters: methyl acetate, isopropyl acetate, butyl acetate and pentyl acetate as well as two propionates: methyl propionate and ethyl propionate, have been determined using vacuum-ultraviolet photoelectron spectroscopy. These experimental investigations are complemented by ab initio calculations. The measured first adiabatic and vertical ionization energies were determined as: 10.21 and 10.45 eV for methyl acetate, 9.99 and 10.22 eV for isopropyl acetate, 10.07 and 10.26 eV for butyl acetate, 10.01 and 10.22 eV for pentyl acetate, 10.16 and 10.36 eV for methyl propionate and 9.99 and 10.18 eV for ethyl propionate. For the four smaller esters vibrational transitions were calculated and compared with those identified in the photoelectron spectrum, revealing the most distinctive ones to be a CO stretch combined with a CO stretch. The ionization energies of methyl and ethyl esters as well as for a series of formates and acetates were compared showing a clear dependence of the value of the ionization energy on the size of the molecule with very little influence of its conformation.

Item Type: Journal Item
Copyright Holders: 2017 Elsevier Ltd.
ISSN: 0022-4073
Keywords: Photoelectron spectroscopy; Esters; ab initio calculations
Academic Unit/School: Faculty of Science, Technology, Engineering and Mathematics (STEM) > Physical Sciences
Faculty of Science, Technology, Engineering and Mathematics (STEM)
Item ID: 53865
Depositing User: ORO Import
Date Deposited: 16 Mar 2018 08:55
Last Modified: 04 May 2019 18:05
URI: http://oro.open.ac.uk/id/eprint/53865
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