| Title: | Ab initio calculation of the proton transfer reaction rate coefficients to volatile organic compounds related to cork taint in wine |
| Author(s): | Bhatia M; Biasioli F; Cappellin L; Piseri P; Manini N; |
| Address: | "Dipartimento di Fisica, Universita degli Studi di Milano, Via Celoria, 16, Milan, I-20133, Italy. Department of Food Quality and Nutrition, Research and Innovation Centre, Fondazione Edmund Mach, San Michele all'Adige, 38010, Italy. Dipartimento di Scienze Chimiche, Universita degli Studi di Padova, Via Marzolo 1Padua, 35121, Italy" |
| ISSN/ISBN: | 1096-9888 (Electronic) 1076-5174 (Linking) |
| 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 H(3) O(+) 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" |
| Keywords: | 2 4 6-trichloroanisole Ptr-ms Sift-ms cork taint electric dipole moment electric polarizability proton transfer rate coefficients; |
| Notes: | "PubMed-not-MEDLINEBhatia, Manjeet Biasioli, Franco Cappellin, Luca Piseri, Paolo Manini, Nicola eng CINECA/ Fondazione Edmund Mach/ England 2020/08/05 J Mass Spectrom. 2020 Nov; 55(11):e4592. doi: 10.1002/jms.4592. Epub 2020 Aug 3" |
