Theoretical studies of the mechanism of 2-aminooxazole formation under prebiotically plausible conditions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081707%3A_____%2F13%3A00392701" target="_blank" >RIV/68081707:_____/13:00392701 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1039/c3cp50320h" target="_blank" >http://dx.doi.org/10.1039/c3cp50320h</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/c3cp50320h" target="_blank" >10.1039/c3cp50320h</a>

Result language

angličtina

Original language name

Theoretical studies of the mechanism of 2-aminooxazole formation under prebiotically plausible conditions

Original language description

2-Aminooxazole is generally considered to play a central role in the origin of informational polymers. In the current contribution we use density functional calculations to investigate the detailed mechanism of 2-aminooxazole formation from the prebioticsoup according to the scenario suggested by M. W. Powner, B. Gerland and J. D. Sutherland, Nature, 2009, 459, 239-242. Parallel to the phosphate-catalyzed reaction pathway we also describe its water-assisted variant. Our calculations show that phosphate-catalysis is indispensable not only in the cyclization and the subsequent water-elimination steps, as previously suggested, but also in the very first reaction step leading to the formation of the carbinolamine intermediate. In addition, we suggest concurrent reaction channels for the cyclization and water-elimination reaction steps, both involving catalytic phosphate ions.

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BO - Biophysics

OECD FORD branch

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Project

<a href="/en/project/GAP208%2F10%2F2302" target="_blank" >GAP208/10/2302: Theoretical and Experimental Studies Related to the Prebiotic Chemistry of Nucleic Acids</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2013

Confidentiality

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

Name of the periodical

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

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Volume of the periodical

15

Issue of the periodical within the volume

20

Country of publishing house

GB - UNITED KINGDOM

Number of pages

7

Pages from-to

7812-7818

UT code for WoS article

000318306100047

EID of the result in the Scopus database

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