Electron-Driven Proton Transfer Along H2O Wires Enables Photorelaxation of pi sigma* States in Chromophore-Water Clusters

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Authors

SZABLA Rafal Kazimierz ŠPONER Jiří GORA Robert W.

Year of publication 2015
Type Article in Periodical
Magazine / Source Journal of Physical Chemistry Letters
MU Faculty or unit

Central European Institute of Technology

Citation
Web http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5b00261
Doi http://dx.doi.org/10.1021/acs.jpclett.5b00261
Field Physical chemistry and theoretical chemistry
Keywords PHOTOINDUCED PROCESSES; CONICAL INTERSECTIONS; ULTRAFAST DYNAMICS; MOLECULAR-DYNAMICS; EXCITED-STATES; BASE-PAIRS; ADENINE; PHOTOCHEMISTRY; SPECTROSCOPY; PHOTODISSOCIATION
Description The fates of photochemically formed pi sigma* states are one of the central issues in photobiology due to their significant contribution to the photostability of biological matter, formation of hydrated electrons, and the phenomenon of photoacidity. Nevertheless, our understanding of the underlying molecular mechanisms in aqueous solution is still incomplete. In this paper, we report on the results of nonadiabatic photodynamics simulations of microhydrated 2-aminooxazole molecule employing algebraic diagrammatic construction to the second order. Our results indicate that electron-driven proton transfer along H2O wires induces the formation of pi sigma*/S-0 state crossing and provides an effective deactivation channel. Because we recently have identified a similar channel for 4-aminoimidazole-5-carbonitrile [Szabla, R.; Phys. Chem. Chem. Phys. 2014, 16, 17617-17626], we conclude this mechanism may be quite common to all heterocyclic compounds with low-lying pi sigma* states.
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