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Investigation of gas-phase metal ion complexes using infrared multiple photon dissociation spectroscopy and density functional theory calculations
Dain, Ryan P.
Dain, Ryan P.
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2010-05
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Electronic dissertations
Electronic dissertations
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Abstract
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
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Wichita State University
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Copyright Ryan Patrick Dain, 2010. All rights reserved