Abstract
Steric reactivity factor estimation is considered on the basis of the energies of various substrate and intermediate conformations within the framework of a forcefield model. The example of alkali hydrolysis of ethyl esters of substituted acetic and malonic acids is taken to examine the relationship between the steric reactivity indices, the steric constants of the substituents, and the rate constants. It is found that the main contribution to the steric component of the free energy of activation comes from the van der Waals interaction in these systems.
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Translated from Teoreticheskaya i Éksperimental'naya Khimiya, No. 3, pp. 366–370, May–June, 1986.
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Kuz'min, V.E., Pozigun, D.V., Lozitskaya, R.N. et al. A force-field model and steric reactivity factor estimation. Theor Exp Chem 22, 352–356 (1986). https://doi.org/10.1007/BF00521166
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DOI: https://doi.org/10.1007/BF00521166