Density Functional Theory Investigation Of Electronic Structure And Muonium Hyperfine Interaction Of 12mer Single Strand Guanine Oligomer
The aims of this study are to determine the stable muon sites in 12mer single strand guanine (12mer ssG) oligomer, and to determine the associated muonium (Mu) hyperfine coupling constants. The Density Functional Theory (DFT) quantum mechanical method was employed to achived the goals of the stud...
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| Format: | Thesis |
| Language: | English |
| Published: |
2019
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| Subjects: | |
| Online Access: | http://eprints.usm.my/62290/ http://eprints.usm.my/62290/1/Density%20Functional%20Theory%20cut.pdf |
| Summary: | The aims of this study are to determine the stable muon sites in 12mer single
strand guanine (12mer ssG) oligomer, and to determine the associated muonium (Mu)
hyperfine coupling constants. The Density Functional Theory (DFT) quantum
mechanical method was employed to achived the goals of the study. High-resolution
transmission electron microscopy (HRTEM) and UV-visible (UV-Vis) measurements
were made to examine the physical structure and the HOMO-LUMO gap of the studied
system. Computational investigation was first performed on isolated guanine (isolated
G), guanine nucleobase (G nucleobase), and guanine nucleotide (G nucleotide). The
C8 Mu trapping site was found to be the most energetically stable in all three
molecules. The calculated Fermi contact coupling constants (FCCC) are 337.4 MHz,
334.3 MHz, and 310.6 MHz. |
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