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Electron-driven proton transfer enables nonradiative photodeactivation in microhydrated 2-aminoimidazole

Abstract

2-aminoimidazole (2-AIM) was proposed as a plausible nucleotide activating group in a nonenzymatic copying and polymerization of short RNA sequences under prebiotically plausible conditions. One of the key selection factors controlling the lifespan and importance of organic molecules on the early Earth is ultraviolet radiation from the young Sun. Therefore, to assess suitability of 2-AIM for prebiotic chemistry, we performed non-adiabatic molecular dynamics simulations and static explorations of potential energy surface of the photoexcited 2-AIM-(H2O)5 cluster by means of the algebraic diagrammatic construction method to the second-order [ADC(2)]. Our quantum mechanical simulations demonstrate that 1πσ excited states play a crucial role in the radiationless deactivation of UV-excited 2-AIM-(H2O)5 system. More precisely, electron-driven proton transfer (EDPT) along water wires is the only photorelaxation pathway leading to the formation of 1πσ/S0 conical intersections. The availability of this mechanism and lack of destructive photochemistry indicate that microhydrated 2-AIM is characterized by substantial photostability and resistance to prolonged UV irradiation.

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Publication details

The article was accepted on 16 May 2018 and first published on 16 May 2018


Article type: Paper
DOI: 10.1039/C8FD00086G
Citation: Faraday Discuss., 2018, Accepted Manuscript
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    Electron-driven proton transfer enables nonradiative photodeactivation in microhydrated 2-aminoimidazole

    M. J. Janicki, R. Szabla, J. Sponer and R. W. Góra, Faraday Discuss., 2018, Accepted Manuscript , DOI: 10.1039/C8FD00086G

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