Molecular Orbital Calculations of Magnetic Circular Dichroism Spectra: A Benzene-Indole Sequence

摘要

The magnetic circular dichroism of benzene and indole derivatives was measured down to 190 nM. The following pairs of molecules have magnetic circular dichroisms of the opposite sign in the B2u absorption region: aniline and benzonitrile, indene and indoline, indole and 4-aminoindole, and 4-aminoindole and 5-aminoindole. The sign and magnitude of the magnetic circular dichroisms observed are in good agreement with those calculated by the semiempirical self-consistent field with configuration interaction Pariser-Parr-Pople method with incorporation of variable π-electronegativity and σ-polarization. The energy dominator in the magnetic rotational strength expression serves to limit the important contributions to a few terms only.