期刊
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
卷 429, 期 -, 页码 76-89出版社
ELSEVIER
DOI: 10.1016/j.ijms.2017.05.009
关键词
Strontium dications; Collision-induced dissociation; Guided ion beam mass spectrometry; Hydration enthalpies; Multiply-charged ions; Coordination number
资金
- National Science Foundation [CHE-1359769]
This work reports a continuation of the guided ion beam tandem mass spectrometer (GIBMS) study of the threshold collision-induced dissociation of Sr2+(H2O)(x). The present study measures OK hydration energies for Sr2+(H2O),, where x = 7-9, which can be added to those previously measured for x = 1-6. The full range of these complexes is also examined theoretically employing B3LYP/SDD/def2-TZVP and B3LYP/DHF/def2-TZVPP geometry optimizations with additional B3LYP, B3P86, M06, and MP2(full) single point energy calculations performed with the larger SDD/def2-TZVPP and DHF/def2-TZVPP basis sets, respectively. The transition between first and second hydration shells is explored from both experimental and theoretical findings. Neither experimental nor theoretical results are completely consistent with a single coordination number for the first hydration shell at 298 K, but rather suggest mixed coordination numbers ranging from 6 to 8 water molecules. (C) 2017 Elsevier B.V. All rights reserved.
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