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Ultrafast deactivat...
Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair : Similarities and differences
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- Ai, Yue-Jie (författare)
- KTH,Teoretisk kemi
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- Zhang, Feng (författare)
- KTH,Teoretisk kemi
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Cui, Gang-Long (författare)
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visa fler...
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- Luo, Yi (författare)
- KTH,Teoretisk kemi
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Fang, Wei-Hai (författare)
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(creator_code:org_t)
- AIP Publishing, 2010
- 2010
- Engelska.
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 133:6, s. 064302-
- Relaterad länk:
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https://kth.diva-por... (primary) (Raw object)
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http://kth.diva-port...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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 (1)pi pi(*) 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. (C) 2010 American Institute of Physics. [doi:10.1063/1.3464485]
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
Nyckelord
- density functional theory
- DNA
- exchange interactions (electron)
- excited states
- Monte Carlo methods
- photochemistry
- potential energy surfaces
- reaction kinetics theory
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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