Process and application of ECD calculation in determining the absolute configuration of natural molecules
XI Zihan
LYU Tianming
LOU Lili
HUANG Xiaoxiao
Abstract：It is of great significance to determine the absolute configuration of chiral compounds accurately and effec-tively in drug research and development.Electron circular dichroism(ECD)calculation has become a general method to de-termine the absolute configuration of chiral compounds,by comparing the experimental ECD spectra with those calculated theoretically,researchers can quickly determine the absolute configuration of small organic molecules.The knowledge required to perform ECD calculations involves many disciplines such as computation,mathematics,spectroscopy,etc.In addi-tion,the choice of calculation method,base group and solvation model will affect the accuracy of ECD calculation.Based on this,this review synthesized the basic principle of computing ECD,the general process,the selection of theoretical level,the calculation examples,and the solution of common problems in computing,aiming at enabling experimental chemists to un-derstand the necessary knowledge required for computing ECD and quickly carry out theoretical research on computing ECD.
Keywords：Chiral compoundsComputational chemistryECD calculationAbsolute configuration
Publication Date：2025-07-30
Online Publishing Date：2025-08-21(First online date of this platform, not the publication date of the document)
Pages：9( 625-632,639 )