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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F15%3A00082898" target="_blank" >RIV/00216224:14740/15:00082898 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68081707:_____/15:00446305

Výsledek na webu

<a href="http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5b00261" target="_blank" >http://pubs.acs.org/doi/pdf/10.1021/acs.jpclett.5b00261</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/acs.jpclett.5b00261" target="_blank" >10.1021/acs.jpclett.5b00261</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2015

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Physical Chemistry Letters

ISSN

1948-7185

e-ISSN

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Svazek periodika

6

Číslo periodika v rámci svazku

8

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

5

Strana od-do

1467-1471

Kód UT WoS článku

000353250500028

EID výsledku v databázi Scopus

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