Measuring splitting and overlapping in molecular systems. A fuzzy set estimation of reaction hazards
An algorithm for assessments of fuzzy molecular structural characteristics has been presented, and its chemical relevance is approved for numerous evidences of reaction mechanisms. Empirical rules pervading the results of chemical synthesis are continuously the source of information efficiently used by experimental chemists and technologists. Approaching them theoretically to broaden areas of applicability and to make them more precise for better prediction is of great importance to reach progress in the chemical information recognition and to steer and control technological processes. Fuzzy sets called splitting and overlapping have been applied for assessments of the reaction hazards. The mathematically grounded properties turned out to underlie well-known empirical rules for preliminary estimations of organic reaction tendencies. Informative quantitative data shown are revealing new ways of understanding basic chemical reaction mechanisms.
Schulz
L
Department of Chemistry, A. Mickiewicz University, Poznan, Poland. lsch@artemida.amu.edu.pl