Investigation of gas-phase metal ion complexes using infrared multiple photon dissociation spectroscopy and density functional theory calculations

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Dain, Ryan P.
Van Stipdonk, Michael J.

A combination of theoretical chemistry and “action” spectroscopy has become the most used tool for the exploration of gas-phase molecular ions. In this study, density functional theory (DFT) calculations were used to test the validity of conclusions drawn from the results of a matrix-isolation infrared (MI-IR) experiment and develop a modeling method that could be used for metal-coordinating chlorate ion pairs. That modeling method was then used in comparison with experimental infrared multiple photon dissociation (IRMPD) spectroscopy to determine the structures of metal-chlorate anions. In addition to structural information, the effect of the modeling method on spectral correlation was also investigated.

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Thesis (M.S.)--Wichita State University, College of Liberal Arts and Sciences, Dept. of Chemistry