Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations

To understand the microsolvation of sodium acetate (CH3COONa, NaOAc) in water, we studied NaOAc(H2O)n(-) (n = 0-3) clusters by photoelectron spectroscopy. We also investigated the structures of NaOAc(H2O)n(-) (n = 0-5) anions and NaOAc(H2O)n (n = 0-7) neutrals by quantum chemistry calculations. By c...

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Bibliographic Details
Published in:	The Journal of chemical physics 2015-08, Vol.143 (5), p.054302-054302
Main Authors:	Zhang, Wen-Jing, Hou, Gao-Lei, Wang, Peng, Xu, Hong-Guang, Feng, Gang, Xu, Xi-Ling, Zheng, Wei-Jun
Format:	Article
Language:	eng
Subjects:	ACETATES ANIONS CHEMISTRY Clusters COMPARATIVE EVALUATIONS INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ION PAIRS Ions Mathematical analysis MOLECULAR CLUSTERS Organic chemistry PHOTOELECTRON SPECTROSCOPY Quantum chemistry Sodium acetate SODIUM COMPOUNDS SOLVENTS WATER
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Summary:	To understand the microsolvation of sodium acetate (CH3COONa, NaOAc) in water, we studied NaOAc(H2O)n(-) (n = 0-3) clusters by photoelectron spectroscopy. We also investigated the structures of NaOAc(H2O)n(-) (n = 0-5) anions and NaOAc(H2O)n (n = 0-7) neutrals by quantum chemistry calculations. By comparing the theoretical results with the photoelectron experiment, the most probable structures of NaOAc(H2O)n(-/0) (n = 0-3) were determined. The study also shows that, with increasing n, the solvent-separated ion pair (SSIP) structures of NaOAc(H2O)n(-) anions become nearly energetically degenerate with the contact ion pair (CIP) structures at n = 5, while the SSIP structures of the neutral NaOAc(H2O)n clusters appear at n = 6 and become dominant at n = 7.
ISSN:	0021-9606 1089-7690