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

Wen-Jing Zhang; Gao-Lei Hou; Peng Wang; Hong-Guang Xu; Gang Feng; Xi-Ling Xu; Wei-Jun Zheng

doi:10.1063/1.4927668

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

J Chem Phys. 2015 Aug 7;143(5):054302. doi: 10.1063/1.4927668.

Authors

Wen-Jing Zhang¹, Gao-Lei Hou¹, Peng Wang¹, Hong-Guang Xu¹, Gang Feng¹, Xi-Ling Xu¹, Wei-Jun Zheng¹

Affiliation

¹ Beijing National Laboratory for Molecular Sciences, State Key Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.

PMID: 26254648
DOI: 10.1063/1.4927668

Abstract

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.