Date: 11 Apr 2006

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

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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.