Abstract
Kinetics of acylation of cyclohexylamine with nitro-substituted phenyl benzoates is studied in water solutions of 2-propanol and dioxane. By means of RHF/6-31G* method quantum-chemical simulation of ester molecules and of cyclohexylamine solvatocomplexes was carried out. On the basis of correlation of rate constants and LUMO energies of esters and population of 2pz-orbitals of carbon atom of the acyl group a conclusion on the orbital control of the reactions was made.
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