Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: Similarities and differences

Journal Article · Sat Aug 14 04:00:00 EDT 2010 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3464485· OSTI ID:21559898

Yuejie, Ai; Feng, Zhang ^[1]; Ganglong, Cui; Weihai, Fang ^[1]; Yi, Luo ^[2]

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1. College of Chemistry, Beijing Normal University, Beijing 100875 (China)
2. Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm (Sweden)

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 {sup 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.

• OSTI ID: 21559898
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 6 Vol. 133; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
60 APPLIED LIFE SCIENCES
ADENINES
AMINES
ANTIMETABOLITES
AROMATICS
AZAARENES
AZINES
CALCULATION METHODS
CHEMISTRY
DEACTIVATION
DENSITY FUNCTIONAL METHOD
DIMERS
DNA
DRUGS
ELECTROMAGNETIC RADIATION
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY
ENERGY LEVELS
ENERGY-LEVEL TRANSITIONS
EXCHANGE INTERACTIONS
EXCITATION
EXCITED STATES
FERMIONS
HETEROCYCLIC COMPOUNDS
HYDROGEN
HYDROXY COMPOUNDS
INTERACTIONS
KINETICS
LEPTONS
MONTE CARLO METHOD
NONMETALS
NUCLEIC ACIDS
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
PHOTOCHEMISTRY
POTENTIAL ENERGY
PURINES
PYRIMIDINES
RADIATIONS
REACTION KINETICS
SIMULATION
SURFACES
THYMINE
TIME DEPENDENCE
ULTRAVIOLET RADIATION
URACILS
VARIATIONAL METHODS