Abstract
The oxidation mechanism and kinetics of 2′-deoxyguanosine (dGuo) by carbonate radical anion (CO3•−) have been investigated at M06-2X/ma-TZVP//6-311G(d,p) level using SMD solvation model. The equilibrium geometries, energies and thermodynamic properties of all stationary points along the radical adduct formation, hydrogen transfer and sequential electron proton transfer (SEPT) mechanisms were calculated. The SEPT mechanism is the most favorable and its calculated rate constant is 4.19 × 108 M−1 s−1. The dGuo(–H)N1• radical is major damage intermediate and CO3•− causes an approximately 3700-fold preference for base damage over sugar damage at the initial oxidation of dGuo by CO3•−.
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