Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14740%2F13%3A00069531" target="_blank" >RIV/00216224:14740/13:00069531 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/68081707:_____/13:00422232

Výsledek na webu

<a href="http://pubs.acs.org/doi/abs/10.1021/jz401315e" target="_blank" >http://pubs.acs.org/doi/abs/10.1021/jz401315e</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/jz401315e" target="_blank" >10.1021/jz401315e</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides

Popis výsledku v původním jazyce

2-Aminooxazole has recently been proposed as a hypothetical precursor of RNA nucleotides on early earth. UV irradiation was considered as a crucial environmental factor in the proposed reaction sequence. We report on state-of-the-art multireference quantum-chemical calculations elucidating the possible nonradiative deactivation channels of this compound. According to our findings, the gas-phase photochemistry of 2-aminooxazole should be dominated by the photodetachment of the hydrogen atom of the NH2 group via a (1)pi sigma(NH)* state leading either to ultrafast nonradiative deactivation, phototautomerization, or photodissociation of a hydrogen atom. We also identified a possible ring-opening reaction and a ring-puckering process that could occur afterelectronic excitation. These reactions seem to be less probable because they are driven by a higher-lying excited singlet state and are inherently slower than the hydrogen-atom dynamics.

Název v anglickém jazyce

Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides

Popis výsledku anglicky

2-Aminooxazole has recently been proposed as a hypothetical precursor of RNA nucleotides on early earth. UV irradiation was considered as a crucial environmental factor in the proposed reaction sequence. We report on state-of-the-art multireference quantum-chemical calculations elucidating the possible nonradiative deactivation channels of this compound. According to our findings, the gas-phase photochemistry of 2-aminooxazole should be dominated by the photodetachment of the hydrogen atom of the NH2 group via a (1)pi sigma(NH)* state leading either to ultrafast nonradiative deactivation, phototautomerization, or photodissociation of a hydrogen atom. We also identified a possible ring-opening reaction and a ring-puckering process that could occur afterelectronic excitation. These reactions seem to be less probable because they are driven by a higher-lying excited singlet state and are inherently slower than the hydrogen-atom dynamics.

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

2013

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

4

Číslo periodika v rámci svazku

16

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

4

Strana od-do

2785-2788

Kód UT WoS článku

000323300900032

EID výsledku v databázi Scopus

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