Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations

Literature Information

Publication Date 2011-08-03
DOI 10.1039/C1CP20831D
Impact Factor 3.676
Authors

Yuan Feng, Min Cheng, Xiang-Yu Kong, Hong-Guang Xu, Wei-Jun Zheng


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Abstract

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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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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