A quantum-mechanical study of the inductive and steric effects for the example of tert-butylalkanes

Abstract

A relation between the inductive and steric effects (concepts of the classical theory of molecular structure) and electron density distribution parameters was revealed by quantum chemistry methods. The propagation of the inductive and steric influence of the (CH3)3C and CH3 groups along carbon chains in tert-butylalkanes was analyzed. The steric effect of the (CH3)3C group was shown to extend to two CH2 groups, and the inductive effect, to one CH2 group. Definitions of the standard (CH3)3CCH2 and (CH3)3C(CH2)2 groups were given. Configurations of transferable groups decreasing additive approach errors were suggested. Additive procedures for calculating the properties of molecules containing (CH3)3C were refined.