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@article{1113609, author = {Szabla, Rafal Kazimierz and Šponerová, Judit and Šponer, Jiří and Gora, Robert W.}, article_location = {CAMBRIDGE}, article_number = {20}, doi = {http://dx.doi.org/10.1039/c3cp50320h}, keywords = {WATER-ASSISTED REACTION; AB-INITIO; PURINE NUCLEOSIDES; AMIDE HYDROLYSIS; PRIMITIVE EARTH; RNA WORLD; MODELS; ORIGIN; LIFE; SOLVATION}, language = {eng}, issn = {1463-9076}, journal = {Physical Chemistry Chemical Physics}, title = {Theoretical studies of the mechanism of 2-aminooxazole formation under prebiotically plausible conditions}, url = {http://pubs.rsc.org/en/content/articlehtml/2013/cp/c3cp50320h}, volume = {15}, year = {2013} }
TY - JOUR ID - 1113609 AU - Szabla, Rafal Kazimierz - Šponerová, Judit - Šponer, Jiří - Gora, Robert W. PY - 2013 TI - Theoretical studies of the mechanism of 2-aminooxazole formation under prebiotically plausible conditions JF - Physical Chemistry Chemical Physics VL - 15 IS - 20 SP - 7812-7818 EP - 7812-7818 PB - ROYAL SOC CHEMISTRY SN - 14639076 KW - WATER-ASSISTED REACTION KW - AB-INITIO KW - PURINE NUCLEOSIDES KW - AMIDE HYDROLYSIS KW - PRIMITIVE EARTH KW - RNA WORLD KW - MODELS KW - ORIGIN KW - LIFE KW - SOLVATION UR - http://pubs.rsc.org/en/content/articlehtml/2013/cp/c3cp50320h L2 - http://pubs.rsc.org/en/content/articlehtml/2013/cp/c3cp50320h N2 - 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 prebiotic soup 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. ER -
SZABLA, Rafal Kazimierz, Judit ŠPONEROVÁ, Jiří ŠPONER a Robert W. GORA. Theoretical studies of the mechanism of 2-aminooxazole formation under prebiotically plausible conditions. \textit{Physical Chemistry Chemical Physics}. CAMBRIDGE: ROYAL SOC CHEMISTRY, 2013, roč.~15, č.~20, s.~7812-7818. ISSN~1463-9076. Dostupné z: https://dx.doi.org/10.1039/c3cp50320h.
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