from first principles PP-I-1

PP-I-1Discrimination between Reaction Mechanisms for the Synthesisof Methyl 5-Acetyl-2-PyrrolecarboxylateAkhmetov I.V., Gubaydullin I.M., Bayguzina A.R., Muckminov R.R., Spivak S.I.,Khusnutdinov R.I.Institute of Petrochemistry and Catalysis RAS, Ufa, Russiailnur-av@mail.ruPyrrolecarboxylic acids are of great interest as starting compounds for porphyrin and drugproduction. Thus, 2-pyrrolecarboxylic acid derivatives exhibit antiviral properties, inparticular, they are active against classical fowl plague virus, and sodium salts of 2-aryl-5-pyrrolecarboxylic acids possess anticonvulsant activity.Construction and analysis of the kinetic model is one of steps for identifying the mechanismof a complex chemical reaction. In the work [1], based upon the analysis of experimental data,two possible mechanisms for the reaction of 2-acetylpyrrole with CCl 4 and methanol underthe action of iron-containing catalysts to afford methyl 5-acetyl-2-pyrrolecarboxylate(MAPC) have been proposed.To discriminate the fitness of both models the following tests have been made:– possible kinetic models have been designed and analyzed;– mathematical descriptions in the form of nonlinear systems of ordinary differentialequations (ODE) have been designed for the concentrations of substances involved in thereaction, namely, 2-acetylpyrrole, carbon tetrachloride and methanol;– numerical values of kinetic parameters describing the experimental data were found bysolving the inverse problems.As a result of computer simulation [2], the most probable scheme of chemical transformationsand the corresponding kinetic equations were defined; conclusions regarding physicochemicalparameters were made. In particular, the proposed scheme explains the possiblereasons for the absence of intermediate products in the reaction mixture.Inverse problems of chemical kinetics require a significant amount of computation. The use ofmulti-core systems in the physical-chemical calculations is a very important and actual tasktoday.Based on Fe-catalyzed reaction of 2-acetylpyrrole with carbon tetrachloride and methanol, amethod for constructing kinetic models using parallel processing on multicore systems hasbeen developed and tested.115