The radical cations of DNA constituentsgenerated by the ionizing radiation initiate the alteration of the bases, whichis one of the main types of cytotoxic DNA lesions.These radical cation spices are known for their role in producing nucleic acidstrand break, and it is important to identify the radical cation formation atparticular atomic site in these molecules so that the major pathway for thenucleic acid damage may be trapped. In this study,the gas-phase intrinsic chemical properties of the gaseous deoxycytidinenucleoside radical cation were examined by employing density functional theory (B3LYP)with the 6-31++G(d,p) basis set. Structures, geometries and relative energiesof several deprotonation site of deoxcytidine radical cation were investigated.Theoretical calculations are also employed to gain an understanding of thefactors that increase the stability of deoxcytidine radical cation, and thesecalculations predict that base stacking can stabilize the radical cation stateand can have profound effects on its prototropic equilibria.

Gas phase structures and energetic of 2'-Deoxycyitidine radical cations by DFT study: How acidity of [dC <sup>•+</sup>] changes during deprotonation?

239th National Meeting (2010)

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Gas phase structures and energetic of 2'-Deoxycyitidine radical cations by DFT study: How acidity of [dC •+] changes during deprotonation?

Gas phase structures and energetic of 2'-Deoxycyitidine radical cations by DFT study: How acidity of [dC ^•+] changes during deprotonation?