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

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F18%3A00501643" target="_blank" >RIV/68081707:_____/18:00501643 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1039/c8fd00086g" target="_blank" >http://dx.doi.org/10.1039/c8fd00086g</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c8fd00086g" target="_blank" >10.1039/c8fd00086g</a>

Result language

angličtina

Original language name

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

Original language description

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 early Earth was ultraviolet radiation from the young Sun. Therefore, to assess the suitability of 2-AIM for prebiotic chemistry, we performed non-adiabatic molecular dynamics simulations and static explorations of potential energy surfaces of the photoexcited 2-AIM-(H2O)(5) model system by means of the algebraic diagrammatic construction method to the second order [ADC(2)]. Our quantum mechanical simulations demonstrate that (1)sigma* excited states play a crucial role in the radiationless deactivation of the 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 (1)sigma*/S-0 conical intersections. The availability of this mechanism and the lack of destructive photochemistry indicate that microhydrated 2-AIM is characterized by substantial photostability and resistance to prolonged UV irradiation.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

10403 - Physical chemistry

Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2018

Confidentiality

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

Name of the periodical

Faraday Discussions

ISSN

1359-6640

e-ISSN

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Volume of the periodical

212

Issue of the periodical within the volume

DEC 1 2018

Country of publishing house

GB - UNITED KINGDOM

Number of pages

14

Pages from-to

345-358

UT code for WoS article

000455021000017

EID of the result in the Scopus database

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