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

J 2013

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

SZABLA, Rafal Kazimierz; Deniz TUNA; Robert W GORA; Jiří ŠPONER; Andrzej L SOBOLEWSKI et. al.

Základní údaje

Originální název

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

Autoři

SZABLA, Rafal Kazimierz; Deniz TUNA; Robert W GORA; Jiří ŠPONER; Andrzej L SOBOLEWSKI a Wolfgang DOMCKE

Vydání

Journal of Physical Chemistry Letters, Washington, American Chemical Society, 2013, 1948-7185

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 6.687

Kód RIV

RIV/00216224:14740/13:00069531

Organizační jednotka

Středoevropský technologický institut

DOI

https://doi.org/10.1021/jz401315e

UT WoS

000323300900032

Klíčová slova anglicky

EXCITED-STATE DYNAMICS; REPULSIVE (1)PI-SIGMA-ASTERISK STATES; CONICAL INTERSECTIONS; BUILDING-BLOCKS; AB-INITIO; PYRROLE; MOLECULES; SYSTEMS; PHOTOPHYSICS; DRIVEN

Štítky

ok, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 1. 10. 2013 09:57, Olga Křížová

Anotace

V originále

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 after electronic 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.

Návaznosti

ED1.1.00/02.0068, projekt VaV

Název: CEITEC - central european institute of technology

Citovat

SZABLA, Rafal Kazimierz; Deniz TUNA; Robert W GORA; Jiří ŠPONER; Andrzej L SOBOLEWSKI a Wolfgang DOMCKE. Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides. Journal of Physical Chemistry Letters. Washington: American Chemical Society, 2013, roč. 4, č. 16, s. 2785-2788. ISSN 1948-7185. Dostupné z: https://doi.org/10.1021/jz401315e.

@article{1124233,
   author = {Szabla, Rafal Kazimierz and Tuna, Deniz and Gora, Robert W and Šponer, Jiří and Sobolewski, Andrzej L and Domcke, Wolfgang},
   article_location = {Washington},
   article_number = {16},
   doi = {https://doi.org/10.1021/jz401315e},
   keywords = {EXCITED-STATE DYNAMICS; REPULSIVE (1)PI-SIGMA-ASTERISK STATES; CONICAL INTERSECTIONS; BUILDING-BLOCKS; AB-INITIO; PYRROLE; MOLECULES; SYSTEMS; PHOTOPHYSICS; DRIVEN},
   language = {eng},
   issn = {1948-7185},
   journal = {Journal of Physical Chemistry Letters},
   title = {Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides},
   url = {http://pubs.acs.org/doi/abs/10.1021/jz401315e},
   volume = {4},
   year = {2013}
}

TY  - JOUR
ID  - 1124233
AU  - Szabla, Rafal Kazimierz - Tuna, Deniz - Gora, Robert W - Šponer, Jiří - Sobolewski, Andrzej L - Domcke, Wolfgang
PY  - 2013
TI  - Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides
JF  - Journal of Physical Chemistry Letters
VL  - 4
IS  - 16
SP  - 2785-2788
EP  - 2785-2788
PB  - American Chemical Society
SN  - 19487185
KW  - EXCITED-STATE DYNAMICS
KW  - REPULSIVE (1)PI-SIGMA-ASTERISK STATES
KW  - CONICAL INTERSECTIONS
KW  - BUILDING-BLOCKS
KW  - AB-INITIO
KW  - PYRROLE
KW  - MOLECULES
KW  - SYSTEMS
KW  - PHOTOPHYSICS
KW  - DRIVEN
UR  - http://pubs.acs.org/doi/abs/10.1021/jz401315e
L2  - http://pubs.acs.org/doi/abs/10.1021/jz401315e
N2  - 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 after electronic 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.
ER  -

SZABLA, Rafal Kazimierz; Deniz TUNA; Robert W GORA; Jiří ŠPONER; Andrzej L SOBOLEWSKI a Wolfgang DOMCKE. Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides. \textit{Journal of Physical Chemistry Letters}. Washington: American Chemical Society, 2013, roč.~4, č.~16, s.~2785-2788. ISSN~1948-7185. Dostupné z: https://doi.org/10.1021/jz401315e.

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