evaluation of the mechanism of interaction of hydrogen peroxide with dna bases

The interaction between hydrogen peroxide and double-stranded dna constructing base pair, adenine-thymine and guanine-cytosine using the m062-x calculation and base set 6-31g (d) optimized. the structure parameters including hydrogen bonds and dihedral angle between the species of each base pair and electronic properties including change transfer between base pair and radical, the energy of homo and lumo calculated for each complex. aim2000 program to obtain critical points of the profile, the electron density and the laplacian of the electron density is in the complexes.