Micro-hydration of the MgNO3+ cation in the gas phase. |
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Authors: | Barbara Jagoda‐Cwiklik Dr. Pavel Jungwirth Prof. Lubomír Rulíšek Dr. Petr Milko Jana Roithová Dr. Joël Lemaire Dr. Philippe Maitre Dr. Jean Michel Ortega Dr. Detlef Schröder Dr. |
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Affiliation: | Institute of Organic Chemistry and Biochemistry, Center for Biomolecules and Complex Molecular Systems, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610 Prague 6, Czech Republic. |
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Abstract: | Coordination complexes of the magnesium nitrate cation with water [MgNO(3)(H(2)O)(n)](+) up to n=7 are investigated by experiment and theory. The fragmentation patterns of [MgNO(3)(H(2)O)(n)](+) clusters generated via electrospray ionization indicate a considerable change in stability between n=3 and 4. Further, ion-molecule reactions of mass-selected [MgNO(3)(H(2)O)(n)](+) cations with D(2)O reveal the occurrence of consecutive replacement of water ligands by heavy water, and in this respect the complexes with n=4 and 5 are somewhat more reactive than their smaller homologs with n=1-3 as well as the larger clusters with n=6 and 7. For the latter two ions, the theory suggests the existence of isomers, such as complexes with monodentate nitrato ligands as well as solvent-separated ion pairs with a common solvation shell. The reactions observed and the ion thermochemistry are discussed in the context of ab initio calculations, which also reveal the structures of the various hydrated cation complexes. |
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Keywords: | cations clusters hydration mass spectrometry solvation |
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