Progress of the theoretical research on absolute configuration assignment for chiral medicines

Abstract

It is very important to assign a stereogenic center in study of the chiral medicines.With the development of calculation methods and software,it is possible to use different theoretical methods to assign the absolute configuration of chiral compounds.Now,the methods are used for different calculation,such as specific optical rotation,optical rotatory dispersion,determinant in matrix of chiral compound,electronic circular dichroism and vibrational circular dichroism.The stereogenic centers can be determined by comparing the theoretical values with the experimental data.Until now,it has become a popular way by using two or more theoretical methods in absolute configuration determination.On the other hand,it is a key and popular method to use a simplified model to replace a complex chiral compound in various calculations.This review analyzed the fundamental science and introduced a new concept of “conformer pair” for the first time.

Keywords

• organic chemistry; natural product organic chemistry; physical organic chemistry; absolute configuration; optical rotation; matrix; conformer pair; electronic circular dichroism; vibrational circular dichroism