Photoelectron spectroscopy of a series of acetate and propionate esters

Małgorzata A. Śmiałek , Julien Guthmuller , Michael A. Macdonald , Lucia Zuin , Jacques Delwiche , Marie-Jeanne Hubin-Franskin , Tadeusz Leśniewski , Nigel J. Mason , Paulo Limão-Vieira

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.
Author Małgorzata A. Śmiałek
Małgorzata A. Śmiałek,,
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, Julien Guthmuller
Julien Guthmuller,,
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, Michael A. Macdonald
Michael A. Macdonald,,
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, Lucia Zuin
Lucia Zuin,,
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, Jacques Delwiche
Jacques Delwiche,,
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, Marie-Jeanne Hubin-Franskin
Marie-Jeanne Hubin-Franskin,,
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, Tadeusz Leśniewski IFD
Tadeusz Leśniewski ,,
- Institute of Experimental Physics
, Nigel J. Mason
Nigel J. Mason,,
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, Paulo Limão-Vieira
Paulo Limão-Vieira,,
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Other language title versions
Journal seriesJournal of Quantitative Spectroscopy & Radiative Transfer, ISSN 0022-4073
Issue year2017
Vol200
Pages206-214
Publication size in sheets0.5
Keywords in Englishab initio calculations, esters, photoelectron spectroscopy
DOIDOI:10.1016/j.jqsrt.2017.06.018
URL https://doi.org/10.1016/j.jqsrt.2017.06.018
Languageen angielski
Score (nominal)35
ScoreMinisterial score = 35.0, 20-12-2017, ArticleFromJournal
Ministerial score (2013-2016) = 35.0, 20-12-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 2.419 (2) - 2016=2.638 (5)
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