Bonded exciplex formation from stacked thymine and adenine: semiclassical simulations |
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| Authors: | Yusheng Dou Shuai Yuan Wenying Zhang Hong Tang Glenn V Lo |
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| Institution: | 1. Institute of Computational Chemistry , Chongqing University of Posts and Telecommunications , Chongqing, 400065 , China;2. Department of Physical Sciences , Nicholls State University , P.O. Box 2022, Thibodaux , Louisiana 70310 , USA Yusheng.Dou@nicholls.edu;4. Institute of Computational Chemistry , Chongqing University of Posts and Telecommunications , Chongqing, 400065 , China;5. Department of Physical Sciences , Nicholls State University , P.O. Box 2022, Thibodaux , Louisiana 70310 , USA |
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| Abstract: | The nonradiative decay of a π-stacked adenine and thymine, following excitation of thymine by an ultrafast laser pulse, was studied by semiclassical dynamics simulations. The simulation found that a bonded exciplex is formed after excitation due to strong interaction between the stacked bases. The strong interaction significantly lowers the energy gap between the LUMO and HOMO and consequently facilitates the deactivation of the electronically excited molecule. It also restricts the deformation vibration of the excited thymine molecule, which slows down the coupling between the HOMO and LUMO energy levels and delays the deactivation of the excited adenine molecule to the electronic ground state. |
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| Keywords: | stacked DNA bases bonded excimer semiclassical dynamics simulation |
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