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Quantum dynamics of the ultrafast ππ*/nπ* population transfer in uracil and 5-fluoro-uracil in water and acetonitrile (95 visite)

Improta R, Barone V, Lami A, Santoro F

J Phys Chem B (ISSN: 1520-6106, 1520-5207, 1520-5207electronic), 2009 Oct 29; 113(43): 14491-14503.

Tipo di articolo: Journal Article,

Impact factor: 3.471

Impact factor a 5 anni: 4.581


Parole chiave: Acetonitrile, Density Functional Theory, Experiments, Laser Excitation, Potential Energy, Potential Energy Surfaces, Quantum Chemistry, Quantum Theory, Solvents, Vibrations (mechanical), Aqueous Solutions, Decay Channels, Decay Dynamics, Degrees Of Freedom, Dinger Equation, Dynamical Calculations, Experimental Evidence, Photoexcited Uracil, Picoseconds, Polar Solvents, Population Transfer, Quantum Dynamics, Quantum Mechanical, Solvent Effects, Theoretical Simulation, Time Dependent Density Functional Theory, Time-Dependent, Ultra-Fast, Decay (organic),

Url: http://www.scopus.com/inward/record.url?eid=2-s2.0-70350412453&partnerID=40&md5=7df2c83eab6c0d14143b826e2befed58

We present the first fully quantum-mechanical dynamical study of the ππ* → nπ* decay in photoexcited uracil derivatives in solution. The dynamics of this process for uracil (U) and 5-fluoro-uracil (5FU) in acetonitrile and aqueous solution is investigated, by treating both electrons and nuclei at the quantum-mechanical level, and solving the time-dependent Schrödinger equation for the evolution of the photoexcited system. The potential energy surfaces along the most relevant nuclear degrees of freedom have been obtained at the time-dependent density functional theory level, accounting for the solvent effect by mixed atomistic/continuum models. The obtained results nicely agree with experimental evidence. For U, we predict an ultrafast (
*** IBB - CNR ***

Dipartimento di Chimica and INSTM-Village, Universita Federico II, Complesso Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy

Scuola Normale Superiore di Pisa, P.zza dei Cavalieri 7, I-56126 Pisa, Italy

Istituto per i Processi Chimico-Fisici, CNR, Area della Ricerca del CNR, Via Moruzzi, 11-56124 Pisa, Italy
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13 Records (10 escludendo Abstract e Conferenze).
Impact factor totale: 39.4 (32.731 escludendo Abstract e Conferenze).
Impact factor a 5 anni totale: 42.78 (35.943 escludendo Abstract e Conferenze).







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