H3O+(H2O)n reagent ion. Calculation of the structure, thermodynamic parameters of hydration, equilibrium composition and mobility
T15N3
A.V. Lebedev
H3O+(H2O)n reagent ion is widely used in ion mobility spectrometry and atmospheric pressure chemical ionization mass spectrometry. In this work, the calculated data on the structure and properties of the H3O+(H2O)n (n = 0–4) reagent ion are obtained that are of interest for the study of the chemical ionization regularities, prediction and interpretation of ion mobility spectra and mass spectra. Using quantum chemical methods we computed the structure and refined isomeric composition of the H3O+(H2O)n ions. It is found that ions with n = 2, 3 and 4 have 2, 5 and 15 isomers respectively. The most stable isomers, which had a branched non-cyclic structure with the H3O+ core, are determined. The thermodynamic parameters of hydration reactions of the most stable isomers of H3O+(H2O)n (n = 0–3) and the equilibrium composition of the reagent ion in a wide range of temperatures and concentrations of water vapor are computed. The obtained results are consistent with the existing experimental and calculated data. Using the computed structural data and data on the composition of the reagent ion, its mobility is calculated by the trajectory method. The calculation error close to the experimental one is reached.
Измерения приведенной подвижности стандартных соединений
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Исследование процессов химической ионизации пентрита
Sorry, this entry is only available in Русский.
