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 2p z -orbitals of carbon atom of the acyl group a conclusion on the orbital control of the reactions was made.
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Original Russian Text © L.V. Kuritsyn, N.V. Kalinina, L.B. Kochetova, T.P. Kustova, 2012, published in Zhurnal Obshchei Khimii, 2012, Vol. 82, No. 5, pp. 782–787.
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Kuritsyn, L.V., Kalinina, N.V., Kochetova, L.B. et al. Kinetics of acylation of cyclohexylamine with substituted phenyl benzoates. Russ J Gen Chem 82, 885–890 (2012). https://doi.org/10.1134/S1070363212050143
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DOI: https://doi.org/10.1134/S1070363212050143