Stochastic kinetic analysis of the frank model. Stochastic approach to flow-through reactors

Gábor Lente, Tamás Ditrói

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The continuous time discrete state stochastic kinetic approach and its extension to flow-through reactors was used to study a straightforward modification of the Frank model to interpret absolute asymmetric synthesis, which is impossible using deterministic approaches. Computational methods for calculating multidimensional probability distributions and expectations for enantiomeric excess were developed. The results showed that narrow focus on the conventionally defined enantiomeric excess could lead to misleading conclusions and the yield-adjusted enantiomeric excess is often more useful. Closed systems proved to be more favorable for the formation of high enantiomeric excesses than flow-through reactors and the importance of mutual antagonism can also be questioned in the original Frank model. It was also shown that a flow-through reactor with a relatively small number of molecules predicts the behavior of much larger systems well.

Original languageEnglish
Pages (from-to)7237-7242
Number of pages6
JournalJournal of Physical Chemistry B
Volume113
Issue number20
DOIs
Publication statusPublished - May 21 2009

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films
  • Materials Chemistry

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