Ab initio calculation of the proton transfer reaction rate coefficients to volatile organic compounds related to cork taint in wine.
2
4
6-trichloroanisole
PTR-MS
SIFT-MS
cork taint
electric dipole moment
electric polarizability
proton transfer
rate coefficients
Journal
Journal of mass spectrometry : JMS
ISSN: 1096-9888
Titre abrégé: J Mass Spectrom
Pays: England
ID NLM: 9504818
Informations de publication
Date de publication:
Nov 2020
Nov 2020
Historique:
received:
29
01
2020
revised:
21
05
2020
accepted:
12
06
2020
pubmed:
5
8
2020
medline:
5
8
2020
entrez:
5
8
2020
Statut:
ppublish
Résumé
We compute the proton transfer rates to a range of volatile organic compounds (VOCs) related to cork taint in wine. These rates are useful to support quantification in proton-transfer-reaction mass spectrometry (PTR-MS) and in selected-ion flow-tube mass spectrometry (SIFT-MS). We apply the average dipole orientation theory and the parameterized trajectory method to evaluate the rate coefficients for proton transfer occurring in ion-molecule collision, from both H
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
e4592Subventions
Organisme : CINECA
Organisme : Fondazione Edmund Mach
Informations de copyright
© 2020 John Wiley & Sons, Ltd.
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