Mechanism and Absolute Rates of Charge Transfer Through DNA

摘要: In Chap. 2, Grozema and Siebbeles explain the experimental data from literature on distance sequence dependence of rate charge transfer through DNA with a quantum mechanical model based tight-binding description charge. Site-energies integrals were calculated for all combinations adjacent nucleobases using density-functional theory. To reproduce quantitatively absolute values constants, effect reorganization energy, due to structural rearrangements within helix surrounding water, had be taken into account. The rates could reproduced energies near 1 eV. theoretical framework is used discuss mobility carriers in DNA.