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Using density functional theory to design DNA base analogues with low oxidation potentials

Article Abstract:

The oxidizability of substituted nucleobases was evaluated through theoretical calculations and the ability of individual bases to induce current enhancement in the cyclic voltammograms of metal complexes. On the basis of the computational results, intuitive rationales have been derived that quantitatively examine the effects of different functional groups.

Observations, Oxidation-reduction reaction, Oxidation reduction reactions

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Photoexcitation of dinucleoside radical cations: A time-dependent density functional study

Article Abstract:

Time-dependent density functional theory (TD-DFT) is used to study the excited states of dinucleoside phosphates in their cationic radical states. The results have supported the experimental findings that sugar radicals formed upon photoexcitation of [G.sup..+] in [gamma]-irradiated DNA and has given an explanation for the wavelength dependence.

United States, Nucleic Acid Derivatives, Usage, Density functionals, Density functional theory, Nucleosides, Chemical properties

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Photophysical characterization of fluorescent DNA base analogue, tC

Article Abstract:

The fundamental photophysical properties of tC are investigated. The lowest energy absorption is well separated from the absorption of the nucleobases and has a transition moment polarized at an angle of ~35degree to the long axis of the tC chromosphere.

Optical properties, Chemistry, Physical and theoretical, Physical chemistry, Solar chromosphere, Chromosphere

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