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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., 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. ISSN 0022-4073. (doi:10.1016/j.jqsrt.2017.06.018) (KAR id:74643)

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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 C–O stretch combined with a C[dbnd]O 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: Article
DOI/Identification number: 10.1016/j.jqsrt.2017.06.018
Uncontrolled keywords: ab initio calculations, Esters, Photoelectron spectroscopy, Calculations, Esters, Ionization, Ionization potential, Photoelectron spectroscopy, Photoelectrons, Photons, Ultraviolet photoelectron spectroscopy, Ab initio calculations, Experimental investigations, Methyl propionates, Photoelectron spectrum, Photoionization spectroscopy, Vacuum ultraviolets, Vertical ionization energy, Vibrational transitions, Volatile fatty acids, acetate, ester, ionization, spectroscopy
Divisions: Faculties > Sciences > School of Physical Sciences
Depositing User: Nigel Mason
Date Deposited: 02 Jul 2019 12:35 UTC
Last Modified: 15 Jan 2020 14:28 UTC
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