title: Ultrafast deactivation processes in the 2-aminopyridine dimer and the adenine-thymine base pair: similarities and differences.
abstract: 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.
authors: College of Chemistry, Beijing Normal University, Beijing 100875, China.
authors: Yue-Jie
authors: YJ
authors: Ai
authors: Feng
authors: F
authors: Zhang
authors: Gang-Long
authors: GL
authors: Cui
authors: Yi
authors: Y
authors: Luo
authors: Wei-Hai
authors: WH
authors: Fang
mesh_terms: D000225:Adenine / Q000737:chemistry*; D000631:Aminopyridines / Q000737:chemistry*; D020029:Base Pairing; D019281:Dimerization; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D009010:Monte Carlo Method; D010777:Photochemistry; D013816:Thermodynamics; D013941:Thymine / Q000737:chemistry*
chemical_list: D000631:Aminopyridines; D000225:Adenine; D013941:Thymine; C032439:alpha-aminopyridine