The Optical Activity of Secondary Butyl Alcohol

Abstract

A calculation of the optical activity of secondary butyl alcohol is presented based upon a one-electron model. The chromophoric electron is considered to be one of the nonbonding electrons on the oxygen atom. This electron is considered to be moving in a field of the other nuclei and electrons considered as charge distributions. The fields of the other electrons are obtained from the Slater type eigenfunctions for the various atoms. This amounts to a rough solution of the Hartree approximation for the chromophoric electron. The results obtained are somewhat larger or somewhat smaller than the experimental value depending on the exact orientation of the groups in their rotation about single bonds. The assignment of an absolute configuration in these calculations follows provided the exact orientation of the rotating groups is known. The orientations which we consider most likely lead to an assignment of the absolute configuration in agreement with that of Kuhn.