Cluster Model Studies of Condensed Phase Phenomena
EMSL Project ID
48585
Abstract
This program is focused on obtaining a microscopic understanding of solution chemistry and solvation of negatively charged ions using cluster models in the gas phase via combined low temperature photoelectron spectroscopy (PES) and theoretical computations. Electrospray ionization (ESI) is used to produce solvated clusters from solution samples. Our focus is on the solvation of complex multiply charged anions, and molecular ionic clusters. Microscopic information on the solvation and stabilization of these anions is important for understanding solution chemistry and properties of inorganic materials or atmospheric aerosols. We have extended our research by developing an ESI-PES apparatus with a capability of cooling and controlling ion temperature. We have applied this new apparatus to systematically study the electronic stability of a series of multiply-charged anions. High-resolution PES spectra of anions important to the environment and biology were recorded at low temperatures. Temperature dependent PES investigations of solvated anions manifest many essential factors dictating the solvation energetic and dynamics, such as entropy effect, confirmation change and the balance between the anion-solvent, solvent-solvent interactions.
Project Details
Start Date
2014-10-01
End Date
2015-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Co-Investigator(s)
Team Members
Related Publications
Bhaskaran-Nair K, M Valiev, S Deng, WA Shelton, JR, K Kowalski, and XB Wang. 2015. "Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations." Journal of Chemical Physics 143(22):224301-1 to 224301-6. doi:10.1063/1.4936252
Hossain E, S Deng, S Gozem, A Krylov, XB Wang, and PG Wenthold. 2017. "Photoelectron Spectroscopy Study of Quinonimides." Journal of the American Chemical Society 139(32):11138-11148. doi:10.1021/jacs.7b05197
Hrovat DA, G-L Hou, X-B Wang, and WT Borden. 2015. "Negative Ion Photoelectron Spectroscopy Confirms the Prediction that 1,2,4,5-Tetraoxatetramethylenebenzene Has a Singlet Ground State." Journal of the American Chemical Society. doi:10.1021/jacs.5b04416
Valiev M, S Deng, and XB Wang. 2015. "How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN? Water Clusters." Journal of Physical Chemistry B. doi:10.1021/acs.jpcb.5b07257