2-aminopyridine dimer has frequently been used as a model system for studying photochemistry of DNA base pairs. We examine here the relevance of 2-aminopyridine dimer for a Watson–Crick adenine-thymine base pair by studying UV-light induced photodynamics along two main hydrogen bridges after the excitation to the localized excited-state. The respective two-dimensional potential-energy surfaces have been determined by time-dependent density functional theory with Coulomb-attenuated hybrid exchange-correlation functional (CAM-B3LYP). Different mechanistic aspects 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. The limitations of the 2-aminopyridine dimer as a model system for the adenine-thymine base pair are discussed.
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14 August 2010
Research Article|
August 11 2010
Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: Similarities and differences
Yue-Jie Ai;
Yue-Jie Ai
1College of Chemistry,
Beijing Normal Universit
y, Beijing 100875, China
2Theoretical Chemistry, School of Biotechnology,
Royal Institute of Technology
, S-10691 Stockholm, Sweden
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Feng Zhang;
Feng Zhang
1College of Chemistry,
Beijing Normal Universit
y, Beijing 100875, China
2Theoretical Chemistry, School of Biotechnology,
Royal Institute of Technology
, S-10691 Stockholm, Sweden
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Gang-Long Cui;
Gang-Long Cui
1College of Chemistry,
Beijing Normal Universit
y, Beijing 100875, China
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Yi Luo;
Yi Luo
a)
2Theoretical Chemistry, School of Biotechnology,
Royal Institute of Technology
, S-10691 Stockholm, Sweden
3Department of Chemical Physics, Hefei National Laboratory for Physical Sciences at the Microscale,
University of Science and Technology of China
, Hefei, Anhui 230026, China
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Wei-Hai Fang
Wei-Hai Fang
b)
1College of Chemistry,
Beijing Normal Universit
y, Beijing 100875, China
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a)
Electronic mail: [email protected].
b)
Electronic mail: [email protected].
J. Chem. Phys. 133, 064302 (2010)
Article history
Received:
June 01 2010
Accepted:
June 23 2010
Citation
Yue-Jie Ai, Feng Zhang, Gang-Long Cui, Yi Luo, Wei-Hai Fang; Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: Similarities and differences. J. Chem. Phys. 14 August 2010; 133 (6): 064302. https://doi.org/10.1063/1.3464485
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