Quantitative Structure-Property Relationship: XXI. Steric Effect of Substituents on the Complexation Energy and Kinetics of Chemical Reactions

The simple approach suggested previously for estimating properties of molecules RX was applied to constructing quantitative relationships between the structure of alkyl substituent R and the properties of stable complexes and transition states considered as supermolecules RX. The enthalpies and free energies of complexation of a series of aliphatic amines with trimethylboron, the logarithms of the relative rates of esterification of aliphatic carboxylic acids, and the Taft steric constants were calculated.__________Translated from Zhurnal Obshchei Khimii, Vol. 75, No. 5, 2005, pp. 719–723.Original Russian Text Copyright © 2005 by Golovanov, Zhenodarova, Khabarova.