Citation: YUAN Shuai, ZHANG Wen-Ying, LI An-Yang, ZHU Yi-Min, DOU Yu-Sheng. Dynamics Simulation of a New Deactivation Pathway for Stacked Adenines[J]. Acta Physico-Chimica Sinica, ;2011, 27(04): 825-830. doi: 10.3866/PKU.WHXB20110337 shu

Dynamics Simulation of a New Deactivation Pathway for Stacked Adenines

1.
College of Bio-information, Chongqing University of Posts and Telecommunications, Chongqing 400065, P. R. China

Received Date: 8 December 2010
Available Online: 18 February 2011
Fund Project: 国家自然科学基金(20773168, 21073242) (20773168, 21073242)重庆邮电大学博士启动基金(A2009-63)资助项目 (A2009-63)

A semiclassical dynamics simulation study was undertaken to investigate the deactivation of the lowest excited state of π-stacked adenines, as induced by a laser pulse. Only one of the adenines was subjected to a laser pulse in this simulation. The simulation results show that the interaction between the excited adenines (A) and their unexcited neighbors (A′) increases significantly, followed by a shortening of the intermolecular distance. The interbases interaction leads to a new deactivated pathway in which atom C₂ in molecule A and atom C₂′ in molecule A′ are link to each other and form a “bonded excimer” intermediate. The lifetime of the “bonded excimer” intermediate is about 390 fs. The deformation of the pyrimidine ring at the C₂ atom and the displacement of the H₂′ atom away from the pyrimidine ring play a significant role in the deactivation process of the “bonded excimer” intermediate. After deactivation, the C₂－C₂′ dissociates and the released bond energy converts to molecular kinetic energy. Both adenine molecules return to the planar geometries of their ground states.
- Adenine,
- Semiclassical dynamic simulation,
- Bonded excimer,
- Deactivation
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