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- W2392556947 abstract "A semiclassical dynamics simulation study was undertaken to determine the photophysical deactivation of the lowest excited state of two stacked thymines.Only one thymine,referred to as T,was excited by a laser pulse and the other molecule,referred to as T,remained in the ground state.The simulation results show that charge transfer between the two thymines because of a rr-stacking interaction leads to the formation of an excimer state,which includes a negative T and a positive T.Additionally,the simulation study indicates that a steric effect of the neighboring bases inhibits the out-of-plane deformation, which is essential in accessing the conical intersection between the lowest electronic-excited state and the ground state.The steric effect eventually leads to a longer electronic-excited state lifetime for the two stacked thymines.The simulation results reveal that when the interbase distance is less than 0.3 nm the molecule T has a remarkable deformation at its C_5 and C_6 sites resulting in charge recombination.The charge recombination ultimately makes the system electronically neutral.On the other hand,the molecule T' has a strong twist about its C_5'—C_6' bond in the proximity of the avoided crossing by which the system decays to the ground state.Finally,the two thymine molecules in their ground states recover their planar geometries." @default.
- W2392556947 created "2016-06-24" @default.
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- W2392556947 date "2011-01-01" @default.
- W2392556947 modified "2023-09-24" @default.
- W2392556947 title "Dynamics Simulation of Photophysical Deactivation Pathway for Stacked Thymines" @default.
- W2392556947 hasPublicationYear "2011" @default.
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