COMPUTER REPRESENTATION AND GENERATION OF POSSIBLE PATHWAYS FOR THERMAL-DECOMPOSITION REACTIONS OF ORGANIC-COMPOUNDS

A novel type of reaction network is proposed. During the generation of a recombination reaction network, all the starting compounds, as well as all the intermediates are considered as probable participants of t ransformations at every stage. This allows a more correct description of the complicated processes inherent for both radical and ionic react ions. The new networks were generated using the program complex CASE. Computer modelling of a homolytic thermolysis of nitromethane, includi ng the design of a knowledge base for the generation and evaluation of reaction enthalpies by the PM3 method, is discussed. High predictive capability of the model was observed.