caa a22 4500 605513546 CHVBK 20210128100700.0 cr unu---uuuuu 210128e20150201xx s 000 0 eng 10.1007/s00894-015-2576-6 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2576-6 Stochastic and empirical models of the absolute asymmetric synthesis by the Soai-autocatalysis [Elektronische Daten] [Béla Barabás, Claudia Zucchi, Marco Maioli, Károly Micskei, Gyula Pályi] Absolute asymmetric synthesis (AAS) is the preparation of pure (or excess of one) enantiomer of a chiral compound from achiral precursor(s) by a chemical reaction, without enantiopure chiral additive and/or without applied asymmetric physical field. Only one well-characterized example of AAS is known today: the Soai-autocatalysis. In an attempt at clarification of the mechanism of this particular reaction we have undertaken empirical and stochastic analysis of several parallel AAS experiments. Our results show that the initial steps of the reaction might be controlled by simple normal distribution ("coin tossing”) formalism. Advanced stages of the reaction, however, appear to be of a more complicated nature. Symmetric beta distribution formalism could not be brought into correspondence with the experimental observations. A bimodal beta distribution algorithm provided suitable agreement with the experimental data. The parameters of this bimodal beta function were determined by a Pólya-urn experiment (simulated by computer). Interestingly, parameters of the resulting bimodal beta function give a golden section ratio. These results show, that in this highly interesting autocatalysis two or even perhaps three catalytic cycles are cooperating. An attempt at constructing a "designed” Soai-type reaction system has also been made. Springer-Verlag Berlin Heidelberg, 2015 Absolute asymmetric synthesis nationallicence Asymmetric autocatalysis nationallicence Empirical models nationallicence Soai reaction nationallicence Stochastic models nationallicence Barabás Béla Institute of Mathematics, University of Technology and Economics of Budapest, Műegyetem rkp. 3/H, 1111, Budapest, Hungary aut Zucchi Claudia Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 183, 41125, Modena, Italy aut Maioli Marco Department of Mathematics, University of Modena and Reggio Emilia, Via Campi 213, 41125, Modena, Italy aut Micskei Károly Institute of Chemistry, University of Debrecen, Egyetem ter 1, 4032, Debrecen, Hungary aut Pályi Gyula Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 183, 41125, Modena, Italy aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-13 1610-2940 21:2<1 2015 21 894 https://doi.org/10.1007/s00894-015-2576-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2576-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Barabás Béla Institute of Mathematics, University of Technology and Economics of Budapest, Műegyetem rkp. 3/H, 1111, Budapest, Hungary aut NATIONALLICENCE 700 1- Zucchi Claudia Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 183, 41125, Modena, Italy aut NATIONALLICENCE 700 1- Maioli Marco Department of Mathematics, University of Modena and Reggio Emilia, Via Campi 213, 41125, Modena, Italy aut NATIONALLICENCE 700 1- Micskei Károly Institute of Chemistry, University of Debrecen, Egyetem ter 1, 4032, Debrecen, Hungary aut NATIONALLICENCE 700 1- Pályi Gyula Department of Life Sciences, University of Modena and Reggio Emilia, Via Campi 183, 41125, Modena, Italy aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/2(2015-02-01), 1-13 1610-2940 21:2<1 2015 21 894