Collect. Czech. Chem. Commun. 1982, 47, 1911-1922

Simple theoretical models for elimination reactions on polar catalysts; Generalization of reactivities in series of chloroalkanes, alcohols, amines and thiols

Jiří Sedláček

Institute of Chemical Process Fundamentals, Czechoslovak Academy of Sciences, 165 02 Prague 6-Suchdol


CNDO/2 calculations have been made for simple models od adsorption of chloroalkane, alcohol, amine and thiol molecules on the surface of polar catalysts. The calculated values of selected quantum chemical quantities describing the properties of Cα-X and Cβ-HA bonds were correlated with reported experimental reactivities. Very good correlations with experimental data were obtained for quantum chemical quantities relating to the Cα-X bond. The results of calculations are discussed in relation to the reaction mechanism and the type of surface catalytic centres participating in the reaction.