Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations
Literature Information
Yuan Feng, Min Cheng, Xiang-Yu Kong, Hong-Guang Xu, Wei-Jun Zheng
We investigated the microscopic solvation of NaBO2 in water by conducting photoelectron spectroscopy and ab initio studies on NaBO2−(H2O)n (n = 0–4) clusters. The vertical detachment energy (VDE) of NaBO2− is estimated to be 1.00 ± 0.08 eV. The photoelectron spectra of NaBO2−(H2O)1 and NaBO2−(H2O)2 are similar to that of bare NaBO2−, except that their VDEs shift to higher electron binding energies (EBE). For the spectra of NaBO2−(H2O)3 and NaBO2−(H2O)4, a low EBE feature appears dramatically in addition to the features observed in the spectra of NaBO2−(H2O)0–2. Our study shows that the water molecules mainly interact with the BO2− unit in NaBO2−(H2O)1 and NaBO2−(H2O)2 clusters to form Na–BO2−(H2O)n type structures, while in NaBO2−(H2O)3 and NaBO2−(H2O)4 clusters, the water molecules can interact strongly with the Na atom, therefore, the Na–BO2−(H2O)n and Na(H2O)n⋯BO2− 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 NaBO2.
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