On the traces of absolute enantioselective synthesis

Béla Barabás, Luciano Caglioti, Francesco Faglioni, Nicola Florini, Paolo Lazzeretti, Marco Maioli, Károly Micskei, Gyula Rábai, Ferdinando Taddei, Claudia Zucchi, Gyula Pályi

Research output: Chapter in Book/Report/Conference proceedingConference contribution

5 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationComputation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
Pages1150-1152
Number of pages3
Edition2
DOIs
Publication statusPublished - Dec 1 2007
EventInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007 - Corfu, Greece
Duration: Sep 25 2007Sep 30 2007

Publication series

NameAIP Conference Proceedings
Number2
Volume963
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference on Computational Methods in Science and Engineering 2007, ICCMSE 2007
CountryGreece
CityCorfu
Period9/25/079/30/07

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Keywords

  • Absolute
  • Asymmetric
  • Autocatalysis
  • Biological
  • Chirality
  • Enantioselective synthesis

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

Barabás, B., Caglioti, L., Faglioni, F., Florini, N., Lazzeretti, P., Maioli, M., Micskei, K., Rábai, G., Taddei, F., Zucchi, C., & Pályi, G. (2007). On the traces of absolute enantioselective synthesis. In Computation in Modern Science and Engineering - Proceedings of the International Conference on Computational Methods in Science and Engineering 2007 (ICCMSE 2007) (2 ed., pp. 1150-1152). (AIP Conference Proceedings; Vol. 963, No. 2). https://doi.org/10.1063/1.2835949