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An algebraic model of constitutional chemistry as a basis for chemical computer programs

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Computers in Chemistry

Part of the book series: Fortschritte der Chemischen Forschung ((TOPCURRCHEM,volume 39/1))

Abstract

The presently available chemical computer programs are discussed, as well as the fact that a mathematical theory of constitutional chemistry is needed as a basis for substantial progress in computer assisted solutions to chemical problems. The representation of EM 1) and their interconversions by be-matrices 1) and reaction matrices leads to the logical structure of the FIEM 1) and is representative for constitutional chemistry. A mathematical theory of the FIEM is stated, which can serve as the foundation of a new type of matrix-fitting computer programs for establishing constitutional relations such as synthetic design, the elucidation of reaction mechanisms, and bio-synthetic pathways, as well as the analysis of mass spectra.

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Abbreviations

ACM:

Atom Connectivity Matrix

be-matrix:

bond and electron matrix, also beginning (= B) and end (= E) matrix of chemical reactions

EM:

Ensemble of Molecules

FIEM:

Family of Isomeric Ensembles of Molecules

CRT:

Cathode Ray Tube

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Author information

Authors and Affiliations

  1. Department of Mathematics, University of Southern California, Los Angeles, California, USA

    Prof. Dr. James Dugundji

  2. Department of Chemistry, University of Southern California, Los Angeles, California, USA

    Prof. Dr. Ivar Ugi

  3. Laboratorium für Organische Chemie der Technischen Universität München, Germany

    Prof. Dr. Ivar Ugi

Authors
  1. Prof. Dr. James Dugundji
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  2. Prof. Dr. Ivar Ugi
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Dugundji, J., Ugi, I. (1973). An algebraic model of constitutional chemistry as a basis for chemical computer programs. In: Computers in Chemistry. Fortschritte der Chemischen Forschung, vol 39/1. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0051317

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  • DOI: https://doi.org/10.1007/BFb0051317

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-06231-8

  • Online ISBN: 978-3-540-38510-3

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