IMPORTANCE OF CHARGE TRANSFER EXCITATIONS IN DNA ELECTRON SPECTRUM: A ZINDO SEMIEMPIRICAL QUANTUM-CHEMICAL STUDY
2004 ◽
Vol 18
(16)
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pp. 825-831
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Keyword(s):
Electron spectra of DNA model compounds, adenosine-thymidine and guanosine-cytidine nucleoside base pairs, as well as the relevant homogeneous stacked base pair steps in A-DNA and B-DNA conformations, were investigated using ZINDO semiempirical quantum-chemical method. This work confirms that, in DNA with intact Watson–Crick hydrogen bonding and base stacking, the highest occupied molecular orbitals (HOMO) are residing on purine base residues, whereas the lowest unoccupied molecular orbitals (LUMO) — on pyrimidine base residues. In general, the present results are satisfactorily comparable with the available experimental data. The role of charge transfer excitations in the polymer DNA 260 nm spectral band is discussed.
2017 ◽
Vol 19
(2)
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pp. 1328-1334
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Keyword(s):
2014 ◽
Vol 03
(01)
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pp. 1-10
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Keyword(s):
2018 ◽
Vol 706
◽
pp. 548-552
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2010 ◽
Vol 212
(2-3)
◽
pp. 161-169
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2000 ◽
Vol 104
(47)
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pp. 11177-11187
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2013 ◽
Vol 02
(03)
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pp. 33-39
Keyword(s):
1992 ◽
Vol 6
(4)
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pp. 303-314
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2004 ◽
Vol 108
(33)
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pp. 12327-12332
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Keyword(s):