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The \({\text{NH}}_{4}^{ + }\)(H2O)n Reagent Ion: Calculations of the Structure, Thermodynamic Parameters of Hydration, Equilibrium Composition, and Mobility

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Abstract

Considerable interest in the study of the \({\text{NH}}_{4}^{ + }\)(H2O)n reagent ion is due to its successful application in ion mobility spectrometry and chemical ionization mass spectrometry. In this work, we obtained calculated data on the structure and properties of \({\text{NH}}_{4}^{ + }\)(H2O)n ions (n = 0–4), which are necessary for studying the chemical ionization regularities, predicting and interpreting ion mobility spectra and mass spectra. We computed the structure and refined the isomeric composition of \({\text{NH}}_{4}^{ + }\)(H2O)n ions using quantum chemical methods. The most complete set of isomers for n = 3 and 4 (7 and 23 isomers, respectively) was revealed. It was found that the most stable \({\text{NH}}_{4}^{ + }\)(H2O)n isomers are characterized by a branched non-cyclic structure with an \({\text{NH}}_{4}^{ + }\) core and the maximal number of NH…O ionic hydrogen bonds. The thermodynamic parameters of hydration reactions for the most stable \({\text{NH}}_{4}^{ + }\)(H2O)n (n = 0–3) isomers were computed. The calculation accuracy achieved is comparable to the error of the experimental determination of the thermodynamic parameters. We computed the composition of the reagent ion for typical experimental conditions.The calculations showed that the reagent ion is represented by \({\text{NH}}_{4}^{ + }\)(H2O)n (n = 0–2) ions. Using the structural data found and data on the composition of the reagent ion, we calculated its reduced mobility by the trajectory method with two different algorithms. The calculated reduced mobilities agree with the experimental values.

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Authors and Affiliations

  1. SPETSPRIBOR Joint Stock Company, 300028, Tula, Russia

    A. V. Lebedev

  2. Federal State Budgetary Institution 33 Central Scientific Research Test Institute of the Ministry of Defense of the Russian Federation, 412918, Volsk-18, Saratov oblast, Russia

    S. S. Kolbinev

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Lebedev, A.V., Kolbinev, S.S. The \({\text{NH}}_{4}^{ + }\)(H2O)n Reagent Ion: Calculations of the Structure, Thermodynamic Parameters of Hydration, Equilibrium Composition, and Mobility. J Anal Chem 77, 1770–1783 (2022). https://doi.org/10.1134/S1061934822140039

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