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Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds

  • Johann Gasteiger
Conference paper

Abstract

Methods have been developed that allow the calculation of energetic and electronic effects in organic molecules. The values thus obtained can be used for the prediction of a variety of physical and chemical data of organic compounds.

Keywords

Proton Affinity Partial Charge Bond Dissociation Energy Alkyl Amine Partial Atomic Charge 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1988

Authors and Affiliations

  • Johann Gasteiger
    • 1
  1. 1.Institute of Organic ChemistryTechnical University of MunichGarchingFederal Republic of Germany

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