Energetics and Vibrational Signatures of Nucleobase Argyrophilic Interactions

Lee, Suhwan Paul (2018) Energetics and Vibrational Signatures of Nucleobase Argyrophilic Interactions. Undergraduate thesis, under the direction of Gregory S. Tschumper from Chemistry and Biochemistry, The University of Mississippi.

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This study investigates the interactions of both purine (adenine and guanine) and pyrimidine (cytosine, thymine, and uracil) nucleobases with a pair of silver atoms (Ag2). Full geometry optimizations were performed on several structures of each nucleobase/Ag2 complex and the corresponding isolated monomers using the M06-2X density functional theory (DFT) method with a correlation consistent triple-ζ basis set augmented with diffuse functions on all atoms and a relativistic pseudopotential on Ag (aug-cc-pVTZ for H, C, N, and O and aug-cc-pVTZ-PP for Ag; denoted aVTZ). Harmonic vibrational frequency computations indicate that each optimized structure corresponds to a minimum on the M06-2X/aVTZ potential energy surface. Relative electronic energies for interactions between Ag2 and each nucleobase were compared to elucidate energetic differences between isomers. Further analysis of the changes in vibrational frequencies, infrared intensities, and Raman scattering activities reveals how different Ag2 binding sites might be identified spectroscopically. These results provide molecular-level insight into the interactions between nucleobases and silver, which may lead to better understanding and interpretation of surface-enhanced Raman spectroscopy (SERS) experiments on nucleobases and related systems.

Item Type: Thesis (Undergraduate)
Creators: Lee, Suhwan Paul
Student's Degree Program(s): B.S. in Chemistry and B.G.S. in General Studies
Thesis Advisor: Gregory S. Tschumper
Thesis Advisor's Department: Chemistry and Biochemistry
Institution: The University of Mississippi
Subjects: Q Science > QD Chemistry
Depositing User: Suhwan Paul Lee
Date Deposited: 14 May 2018 19:50
Last Modified: 14 May 2018 19:50
URI: http://thesis.honors.olemiss.edu/id/eprint/1202

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