A theoretical study on the 3 lowest excited electronic states of the guanine-thymine base-pair was carried out for two configurations:  the wobble non-canonical planar arrangement and the stacked complex. It was found that the electron density at the intermolecular critical points does not show any important changes on the respective hydrogen bonding and pi-\pi stacking interactions upon excitation from the ground state. Nevertheless, an important charge transfer from guanine to thymine in the excited electronic state with the highest population, S3, of the non-canonical planar conformation takes place, along with a notable polarization of electron density towards thymine, leading to the ionic  G(+)T(-) dimer.

Non-canonical and stacked DNA G-T base pair in electronic excited states

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LatinXChem 2021

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.