The main goal of this communication is to show the utility of empirical approaches combined with mathematical methods in the research regarding the molecular basis of biological chirality. Preparative results (enantiomeric excesses, e.e.) obtained in asymmetric autocatalysis with (AAC) and without (AES) chiral additive were analyzed. Statistical calculations show, that AES (absolute enantioselective synthesis) experiments yield two independent groups of results with prevalence of the R- or S-enantiomer. These are distributed asymmetrically in a second-order beta distribution. Empirical calculations both on AAC and EAS enable to identify the very low (statistical) e.e.-s amplified by AES. These initial e.e.-s show normal distribution. Possible molecular-level reasons of these results were controlled by quantum chemical MO calculations and compatible mechanism(s) are discussed.

On the traces of absolute enantioselective synthesis / B., Barabas; L., Caglioti; Faglioni, Francesco; Florini, Nicola; Lazzeretti, Paolo; Maioli, Marco; K., Micskei; G., Rabai; Taddei, Ferdinando; Zucchi, Claudia; Palyi, Gyula. - STAMPA. - 963:2(2007), pp. 1150-1152. (Intervento presentato al convegno International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 tenutosi a Corfu, grc nel SEP 25-30, 2007) [10.1063/1.2835949].

On the traces of absolute enantioselective synthesis

FAGLIONI, Francesco;FLORINI, Nicola;LAZZERETTI, Paolo;MAIOLI, Marco;TADDEI, Ferdinando;ZUCCHI, Claudia;PALYI, Gyula
2007

Abstract

The main goal of this communication is to show the utility of empirical approaches combined with mathematical methods in the research regarding the molecular basis of biological chirality. Preparative results (enantiomeric excesses, e.e.) obtained in asymmetric autocatalysis with (AAC) and without (AES) chiral additive were analyzed. Statistical calculations show, that AES (absolute enantioselective synthesis) experiments yield two independent groups of results with prevalence of the R- or S-enantiomer. These are distributed asymmetrically in a second-order beta distribution. Empirical calculations both on AAC and EAS enable to identify the very low (statistical) e.e.-s amplified by AES. These initial e.e.-s show normal distribution. Possible molecular-level reasons of these results were controlled by quantum chemical MO calculations and compatible mechanism(s) are discussed.
2007
International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
Corfu, grc
SEP 25-30, 2007
963
1150
1152
B., Barabas; L., Caglioti; Faglioni, Francesco; Florini, Nicola; Lazzeretti, Paolo; Maioli, Marco; K., Micskei; G., Rabai; Taddei, Ferdinando; Zucchi, Claudia; Palyi, Gyula
On the traces of absolute enantioselective synthesis / B., Barabas; L., Caglioti; Faglioni, Francesco; Florini, Nicola; Lazzeretti, Paolo; Maioli, Marco; K., Micskei; G., Rabai; Taddei, Ferdinando; Zucchi, Claudia; Palyi, Gyula. - STAMPA. - 963:2(2007), pp. 1150-1152. (Intervento presentato al convegno International Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 tenutosi a Corfu, grc nel SEP 25-30, 2007) [10.1063/1.2835949].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/836694
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