| Title: | Theoretical Investigation of Charge Transfer from NO(+) and O(2)(+) Ions to Wine-Related Volatile Compounds for Mass Spectrometry |
| Author(s): | Bhatia M; Manini N; Biasioli F; Cappellin L; |
| Address: | "Dipartimento di Fisica, Universita degli Studi di Milano, Via Celoria, 16, I-20133 Milano, Italy. Department of Food Quality and Nutrition, Research and Innovation Centre, Fondazione Edmund Mach, 38010 San Michele all'Adige, Trentino, Italy. Dipartimento di Scienze Chimiche, Universita degli Studi di Padova, Via Marzolo 1, 35121 Padua, Italy" |
| ISSN/ISBN: | 1879-1123 (Electronic) 1044-0305 (Linking) |
| Abstract: | "Density-functional theory (DFT) is used to obtain the molecular data essential for predicting the reaction kinetics of chemical-ionization-mass spectrometry (CI-MS), as applied in the analysis of volatile organic compounds (VOCs). We study charge-transfer reactions from NO(+) and O(2)(+) reagent ions to VOCs related to cork-taint and off-flavor in wine. We evaluate the collision rate coefficients of ion-molecule reactions by means of collision-based models. Many NO(+) and O(2)(+) reactions are known to proceed at or close to their respective collision rates. Factors affecting the collision reaction rates, including electric-dipole moment and polarizability, temperature, and electric field are addressed, targeting the conditions of standard CI-MS techniques. The molecular electric-dipole moment and polarizability are the basic ingredients for the calculation of collision reaction rates in ion-molecule collision-based models. Using quantum-mechanical calculations, we evaluate these quantities for the neutral VOCs. We also investigate the thermodynamic feasibility of the reactions by computing the enthalpy change in these charge-transfer reactions" |
| Notes: | "PubMed-not-MEDLINEBhatia, Manjeet Manini, Nicola Biasioli, Franco Cappellin, Luca eng 2022/01/13 J Am Soc Mass Spectrom. 2022 Feb 2; 33(2):251-264. doi: 10.1021/jasms.1c00253. Epub 2022 Jan 12" |
