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Three-dimensional diabatic models for the ππ* → nπ*excited-state decay of uracil derivatives in solution (56 visite) Theor Chem Acc (ISSN: 1432-881x), 2009 Jun; 123(3-4): 273-286. Tipo di articolo: Journal Article, Impact factor: 2.584 Impact factor a 5 anni: 2.551 Parole chiave: Non-Adiabatic Decay, Photoexcitation, Potential Energy Surfaces, Quantum Dynamics, Uracil, Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-67449136102&partnerID=40&md5=a338682a09e4ec9eddd58ec640c1e091 Uracil and its derivatives strongly absorb UV light but photodamage is hampered through effective non-adiabatic decay channels. As a first step towards a quantum dynamical (QD) study of the decay route of the photoexcited ππ*state to the underlying nπ*state, here we present our procedure to build a reliable reduced-dimensionality model of the decay process, and we discuss its theoretical foundation. We established the three most important nuclear coordinates for the decay process and we computed the S 1 and S 2 excited-state potential energy surfaces of Uracil and 5-fluoro-Uracil in acetonitrile and in water at TD-DFT level, describing the solvent in the frame of polarizable continuum model. Through a property-based diabatization we obtained the diabatic ππ*and nπ*states' energies and coupling and we fitted them to analytical functions of the nuclear coordinates. 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