Dynamics of UV -Excited Uracil, Thymine, and Cytosine
Hudock, Hanneli
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https://hdl.handle.net/2142/84311
Description
Title
Dynamics of UV -Excited Uracil, Thymine, and Cytosine
Author(s)
Hudock, Hanneli
Issue Date
2008
Doctoral Committee Chair(s)
Martinez, Todd J.
Department of Study
Chemistry
Discipline
Chemistry
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Physics, Theory
Language
eng
Abstract
The excited state dynamics of nucleic acids has been a subject of much experimental and theoretical interest. Nucleic acid bases readily absorb UV radiation, which can lead to mutagenic dimer formation. The dynamics of UV-excited nucleic acids is an important step in understanding how these dimers form. The pyrimidine bases (uracil, thymine, and cytosine) have been studied with ab initio multiple spawning molecular dynamics and high level electronic structure methods. This work has involved both gas-phase and aqueous dynamics as well as simulation of the time-resolved photoelectron spectrum, transient absorption, fluorescence, and reaction rates. With these findings, complete relaxation mechanisms are proposed for the pyrimidines and comparisons are made directly to experimental results.
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