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 H3O+ and NH+ 4 to the VOCs. The main input ingredients for these methods are the electric dipole moment and polarizability of the VOC molecules, which we evaluate by means of quantum chemical calculations based on density functional theory. We provide new data for proton transfer rate coefficients of compounds responsible for cork taint and off-flavor in wine such as chloroanisoles, bromoanisoles, methylisoborneol, guaiacol, and terpenes

Bhatia, M.; Biasioli, F.; Cappellin, L.; Piseri, P.; Manini, N. (2020). Ab initio calculation of the proton transfer reaction rate coefficients to volatile organic compounds related to cork taint in wine. JOURNAL OF MASS SPECTROMETRY, 55 (11): e4592. doi: 10.1002/jms.4592 handle: http://hdl.handle.net/10449/64562

Ab initio calculation of the proton transfer reaction rate coefficients to volatile organic compounds related to cork taint in wine

Biasioli, F.;Cappellin, L.;
2020-01-01

Abstract

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 H3O+ and NH+ 4 to the VOCs. The main input ingredients for these methods are the electric dipole moment and polarizability of the VOC molecules, which we evaluate by means of quantum chemical calculations based on density functional theory. We provide new data for proton transfer rate coefficients of compounds responsible for cork taint and off-flavor in wine such as chloroanisoles, bromoanisoles, methylisoborneol, guaiacol, and terpenes
Cork taint
Electric dipole moment
Electric polarizability
Proton transfer
PTR-MS
Rate coefficients
SIFT-MS
2, 4, 6-trichloroanisole
Settore CHIM/10 - CHIMICA DEGLI ALIMENTI
Bhatia, M.; Biasioli, F.; Cappellin, L.; Piseri, P.; Manini, N. (2020). Ab initio calculation of the proton transfer reaction rate coefficients to volatile organic compounds related to cork taint in wine. JOURNAL OF MASS SPECTROMETRY, 55 (11): e4592. doi: 10.1002/jms.4592 handle: http://hdl.handle.net/10449/64562
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10449/64562
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