Exploration of excited state deactivation pathways of adenine monohydrates (CROSBI ID 222983)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Chaiwongwattana, Sermsiri ; Sapunar, Marin ; Ponzi, Aurora ; Decleva, Piero ; Došlić, Nađa
engleski
Exploration of excited state deactivation pathways of adenine monohydrates
Binding of a single water molecule has a dramatic effect on the excited state lifetime of adenine. Here we report a joint nonadiabatic dynamics and reaction paths study aimed at understanding the sub-100 fs lifetime of adenine in the monohydrates. Our nonadiabatic dynamics simulations, performed using the ADC(2) electronic structure method, show a shortening of the excited state lifetime in the monohydrates with respect to bare adenine. However, the computed lifetimes were found to be significantly longer that the observed one. By comparing the reaction pathways of several excited state deactivation processes in adenine and adenine monohydrates, we show that electron-driven proton transfer from water to nitrogen atom N3 of the adenine ring may be the process responsible for the observed ultrafast decay. The inaccessibility of the electron-driven proton transfer pathway to trajectory-based nonadiabatic dynamics simulation is discussed.
adenine ; dynamics ; intramolecular proton-transfer ; gaussian-basis sets
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Podaci o izdanju
119 (43)
2015.
10637-10644
objavljeno
1089-5639
1520-5215
10.1021/acs.jpca.5b07496