Microsolvation of the acetate anion [CH3CO-2(H2O)n,n=1-3]: A photoelectron spectroscopy and ab initio computational sutdy

Journal Article · Tue Jul 28 00:00:00 EDT 2009 · Chemical Physics Letters, 477(1-3):41-44

DOI:https://doi.org/10.1016/j.cplett.2009.06.074· OSTI ID:974489

Wang, Xue B; Jagoda-Cwiklik, Barbra; Chi, Chaoxian; Xing, Xiaopeng; Zhou, Mingfei; Jungwirth, Pavel; Wang, Lai S

A combined photoelectron spectroscopy and ab initio theoretical study was carried out to study the microsolvation of the acetate anion. Photoelectron spectra of cold solvated clusters CH3CO-2 ðH2OÞn (n = 1-3) at 12 K were obtained and compared with theoretical calculations. The first water is shown to bind to the -CO -2 group in a bidentate fashion, whereas both water-water and water-CO-2 interactions are shown for n = 2 and 3. Significant rearrangement of the solvation structures is observed upon electron detachment, and water-CH3 interactions are present for all the neutral clusters, CH3CO2(H2O)n (n = 1-3).

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 974489
• Report Number(s): PNNL-SA-68754; CHPLBC; 25395; KP1704020; TRN: US201007%%752
• Journal Information: Chemical Physics Letters, 477(1-3):41-44, Vol. 477, Issue 1-3; ISSN 0009-2614
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
ACETATES
ANIONS
ELECTRON DETACHMENT
PHOTOELECTRON SPECTROSCOPY
SOLVATION
SPECTRA
WATER
doubly-charged anion
water clusters
gas-phase
dynamics
solvation
Environmental Molecular Sciences Laboratory