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Ultrafast deactivation processes in 2-aminopyridine dimmer and the A-T base pair: similarities and differences
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2-aminopyridine dimer has frequently been used as a model system for studying photochemistry ofDNA base pairs. We examine here the relevance of 2-aminopyridine dimer for a Watson–Crickadenine-thymine base pair by studying UV-light induced photodynamics along two main hydrogenbridges after the excitation to the localized 1ΠΠ* excited-state. The respective two-dimensionalpotential-energy surfaces have been determined by time-dependent density functional theory with Coulomb-attenuated hybrid exchange-correlation functional CAM-B3LYP. Different mechanisticaspects of the deactivation pathway have been analyzed and compared in detail for both systems,while the related reaction rates have also be obtained from Monte Carlo kinetic simulations. Thelimitations of the 2-aminopyridine dimer as a model system for the adenine-thymine base pair arediscussed.
Uppsala University
Title: Ultrafast deactivation processes in 2-aminopyridine dimmer and the A-T base pair: similarities and differences
Description:
2-aminopyridine dimer has frequently been used as a model system for studying photochemistry ofDNA base pairs.
We examine here the relevance of 2-aminopyridine dimer for a Watson–Crickadenine-thymine base pair by studying UV-light induced photodynamics along two main hydrogenbridges after the excitation to the localized 1ΠΠ* excited-state.
The respective two-dimensionalpotential-energy surfaces have been determined by time-dependent density functional theory with Coulomb-attenuated hybrid exchange-correlation functional CAM-B3LYP.
Different mechanisticaspects of the deactivation pathway have been analyzed and compared in detail for both systems,while the related reaction rates have also be obtained from Monte Carlo kinetic simulations.
Thelimitations of the 2-aminopyridine dimer as a model system for the adenine-thymine base pair arediscussed.
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