Spotlights on Recent JACS Publications

摘要

Mario Barbatti shows, via molecular dynamics simulations, that the 7H-adenine in water cluster relaxes via a state intersection induced by electron transfer from water to the chromophore (DOI: 10.1021/ja505387c). More commonly, this type of radiationless relaxation occurs via distortions in the nuclear geometry of the chromophore itself and not involving surrounding water.Diverse molecular properties, from luminescence to photo-stability, largely depend on relaxation of photoexcited chromophores. Studying excited-state deactivation of nucleo-bases could be of broad relevance in determining how DNA dissipates or can be damaged by incident light. The discovery of this previously unknown reaction pathway of electron transfer from water to the 7H-adenine chromophore "reinforces the idea that the solvent-chromophore electron transfer pathways need to be considered in the assignment of relaxation mechanisms of chromophores in polar solvents", the author says.