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Microscopic solvation of NaBO in water: Anion photoelectron spectroscopy and ab initio calculations

Physical Chemistry Chemical Physics, ISSN: 1463-9076, Vol: 13, Issue: 35, Page: 15865-15872
2011
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We investigated the microscopic solvation of NaBO in water by conducting photoelectron spectroscopy and ab initio studies on NaBO (HO) (n = 0-4) clusters. The vertical detachment energy (VDE) of NaBO is estimated to be 1.00 ± 0.08 eV. The photoelectron spectra of NaBO(HO) and NaBO(H O) are similar to that of bare NaBO, except that their VDEs shift to higher electron binding energies (EBE). For the spectra of NaBO(HO) and NaBO(HO), a low EBE feature appears dramatically in addition to the features observed in the spectra of NaBO(HO). Our study shows that the water molecules mainly interact with the BO unit in NaBO(HO) and NaBO(HO) clusters to form Na-BO(HO) type structures, while in NaBO(HO) and NaBO (HO) clusters, the water molecules can interact strongly with the Na atom, therefore, the Na-BO (HO) and Na(HO) ⋯BO types of structures coexist. That can be seen as an initial step of the transition from a contact ion pair (CIP) structure to a solvent-separated ion pair (SSIP) structure for the dissolution of NaBO. © 2011 the Owner Societies.

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