| Autor: |
Iuzzolino, Gabriele, Perrella, Fulvio, Valadan, Mohammadhassan, Petrone, Alessio, Altucci, Carlo, Rega, Nadia |
| Zdroj: |
Physical Chemistry Chemical Physics (PCCP); 4/21/2024, Vol. 26 Issue 15, p11755-11769, 15p |
| Abstrakt: |
We present a combined experimental and theoretical study of the photophysics of 5-benzyluracil (5BU) in methanol, which is a model system for interactions between nucleic acids and proteins. A molecular dynamics study of 5BU in solution through efficient DFT-based hybrid ab initio potentials revealed a remarkable conformational flexibility – allowing the population of two main conformers – as well as specific solute–solvent interactions, which both appear as relevant factors for the observed 5BU optical absorption properties. The simulated absorption spectrum, calculated on such an ensemble, enabled a molecular interpretation of the experimental UV-Vis lowest energy band, which is also involved in the induced photo-reactivity upon irradiation. In particular, the first two excited states (mainly involving the uracil moiety) both contribute to the 5BU lowest energy absorption. Moreover, as a key finding, the nature and brightness of such electronic transitions are strongly influenced by 5BU conformation and the microsolvation of its heteroatoms. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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