Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds

  • Johann Gasteiger
Conference paper


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.


Proton Affinity Partial Charge Bond Dissociation Energy Alkyl Amine Partial Atomic Charge 
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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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