Substituent effect in theoretical VCD spectra†
Abstract
The first systematic study on substituent effect in theoretical VCD spectral parameters is reported. The VCD spectra of 5-substituted indenes revealed strong correlations of ν(C*H) and ν(CN) VCD intensities with σp or pEDA(I) descriptors. We also report correlations of VCD intensity factors as well as VCD sign-change with substituent.