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Solvent effects on electron-driven proton-transfer processes: Adenine-thymine base pairs (70 visite) Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2012; 14(25): 8981-8989. Tipo di articolo: Journal Article, Impact factor: 3.829 Impact factor a 5 anni: 3.976 Parole chiave: Adenine, Proton, Solvent, Thymine, Article, Base Pairing, Chemical Structure, Chemistry, Electron, Quantum Theory, Gases, Models, Molecular, Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-84862292644&partnerID=40&md5=73dfe0365d97fef2ebeadf50753c8231 Time-Dependent Density Functional Theory (TD-DFT) computations, with M05-2X and PBE0 functionals, have been employed for a detailed study of the Electron-Driven Proton-Transfer (PT) processes in an Adenine-Thymine Watson-Crick Base Pair in the gas phase and in solution, with the bulk solvent described by the polarizable continuum model. In the gas phase, TD-DFT computations predict that the Adenine → Thymine Charge Transfer (CT) excited state undergoes a barrierless PT reaction, in agreement with CC2 computations (S. Perun, A. Sobolewski, W. Domcke, J. Phys. Chem. A, 2006, 110, 9031.). The good agreement between the TD-DFT approach and CC2 results validates the former for the studies of excited state properties, excited state proton transfer reaction, and deactivation mechanisms in the DNA base pairs. Next, it is shown that inclusion of solvent effects significantly influences the possibility of both barrier-less excited state proton transfer and radiation-less deactivation through conical intersection with the ground state, affecting the energy of the CT excited state in the Franck-Condon region, the energy barrier associated to the PT process and the energy gap with the ground electronic state. 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