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Initial Excited-state Structural Dynamics of Deuterated and Methylated Uracil Derivatives by Resonance Raman Spectroscopy
DownloadSpring 2015
Nucleic acids are biological macromolecules constructed of purine (guanine and adenine) and pyrimidine (cytosine, thymine and uracil) nucleobases. The interaction of ultraviolet (UV) light with pyrimidine nucleobases leads to various photoproducts, such as cyclobutane pyrimidine dimers (CPDs),...
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Spring 2015
In this thesis, we simulated the resonance Raman spectra of uracil and its derivatives, including 5-halogenated (F, Cl, Br) uracils and thymine, using the Herzberg-Teller short-time dynamics formalism. The electronic structure calculations are carried out using density functional theory (DFT) for...