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Bonded excimer in stacked adenines: Semiclassical simulations

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Abstract

The nonradiative decay of a π-stacked pair of adenine molecules, one of which was excited by an ultrafast laser pulse, is studied by semiclassical dynamics simulations. This simulation investigation is focused on the effect of the formation of bonded excimer in stacked adenines on the mechanism of ultrafast decay. The simulation finds that the formation of the bonded excimer significantly lowers the energy gap between the LUMO and HOMO and consequently facilitates the deactivation of the electronically excited molecule. On the other hand, the formation of the chemical bond between two stacked adenines restricts the deformation vibration of the pyrimidine of the excited molecule due to the steric effect. This slows down the formation of the coupling between the HOMO and LUMO energy levels and therefore delays the deactivation process of the excited adenine molecule to the electronic ground state.

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Authors and Affiliations

  1. Institute of Bioinformatics, Chongqing University of Posts and Telecommunications, Chongqing, 400065, China

    YuSheng Dou, WenHui Zhao, Shuai Yuan, WenYing Zhang & Hong Tang

  2. Department of Physical Sciences, Nicholls State University, Thibodaux, Louisiana, 70310, USA

    YuSheng Dou

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  1. YuSheng Dou
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  2. WenHui Zhao
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  3. Shuai Yuan
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  4. WenYing Zhang
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  5. Hong Tang
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Correspondence to YuSheng Dou.

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Dou, Y., Zhao, W., Yuan, S. et al. Bonded excimer in stacked adenines: Semiclassical simulations. Sci. China Chem. 55, 1377–1383 (2012). https://doi.org/10.1007/s11426-012-4578-x

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  • DOI: https://doi.org/10.1007/s11426-012-4578-x

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