| SZABLA, Rafal Kazimierz, Deniz TUNA, Robert W GORA, Jiří ŠPONER, Andrzej L SOBOLEWSKI and Wolfgang DOMCKE. Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides. Journal of Physical Chemistry Letters. Washington: American Chemical Society, 2013, vol. 4, No 16, p. 2785-2788. ISSN 1948-7185. Available from: https://dx.doi.org/10.1021/jz401315e. |
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@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 = {http://dx.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 and Wolfgang DOMCKE. Photochemistry of 2-Aminooxazole, a Hypothetical Prebiotic Precursor of RNA Nucleotides. \textit{Journal of Physical Chemistry Letters}. Washington: American Chemical Society, 2013, vol.~4, No~16, p.~2785-2788. ISSN~1948-7185. Available from: https://dx.doi.org/10.1021/jz401315e.
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