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.
We conducted gas phase anion photoelectron spectroscopy and density functional theory studies on a number of gold acetylide species, such as AuCH, AuCAu, and AuCH. Based on the photoelectron spectra, the electron affinities of AuCH, AuCAu, and AuCH are measured to be 1.54(±0.04), 1.60(±0.08), and 4.23(±0.08) eV, respectively. The highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps of AuCH and AuCAu are measured to be about 2.62 and 2.48 eV, respectively. It is interesting that photoelectron spectra of AuCH and AuCAu display similar spectral features. The comparison of experimental and theoretical results confirms that the ground-state structures of AuCH, AuCAu, and their neutrals are all linear with Au-C≡C-H and Au-C≡C-Au configurations. The similar geometric structures, spectral features, HOMO-LUMO gaps, and chemical bonding between AuCH and AuCAu demonstrate that Au atom behaves like H atom in these species. The photoelectron spectrum of AuCH shows that AuCH has a high electron affinity of 4.23(±0.08) eV, indicating AuCH is a superhalogen. Further, we found an unusual similarity between the terminal Au atom of AuCH and the iodine atom of IAuCH.
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