Charge transfer (CT) in DNA has played a critical role in photochemical research, because of its ability to facilitate chemical reactions, like repairing UV-induced DNA damage. Among the various π-stacked nucleobases, two guanine-thymine π-stacked nucleobases :5’-GT-3’ and 5’-TG-3’ have shown promising performance in stabilizing the CT states. Additionally, the different orientation of the two conformations give rise to distinct dipole moments, which serve as a good description of CT state as used in Stark spectroscopy experiments.<br/>In this study, we aim to explore the charge transfer of the two dimer systems: 5’-GT-3’ and 5’-TG-3’, using complete active space self consistent field (CASSCF) and multiconfiguration pair-density functional theory (MC-PDFT). Scrutinizing charge transport in π-stacked nucleobases allows better understanding of CT state where current experimental methods are hard to detect.

Charge transfer in π-stacked nucleobases

ACS Fall 2021

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