Prediction of Chemical Reactivity and Design of Organic Synthesis

  • Johann Gasteiger
  • Michael G Hutchings
  • Heinz Saller
  • Peter Löw
Conference paper

Abstract

The representation of organic reactions in the computer should reflect our level of insight into chemical reactions. A detailed discussion of a reaction rests on the reaction mechanism. Empirical methods have been developed that allow the quantification of various chemical effects like heat of reaction, bond dissociation energies, charge distribution, inductive, resonance, and polarisability effects. The values obtained with these procedures are used in a general approach for the calculation of the reactivity of each individual bond in a molecule or reaction intermediate. Based on these reactivity values, the evolution of reaction mechanisms is achieved. This general protocol is used in EROS, a system for the prediction of the course of chemical reactions and the design of organic syntheses.

Keywords

Enthalpy Iodine Aldehyde Acidity Ketone 

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Copyright information

© Springer-Verlag Berlin Heidelberg 1988

Authors and Affiliations

  • Johann Gasteiger
    • 1
  • Michael G Hutchings
    • 2
  • Heinz Saller
    • 3
  • Peter Löw
    • 3
  1. 1.Institute of Organic ChemistryTechnical University of MunichGarchingWest Germany
  2. 2.Organics DivisionImperial Chemical Industries plcBlackley, ManchesterUK
  3. 3.CHEMODATA Computer-Chemie GmbH & Co KgGröbenzellWest Germany

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