Affordable Access

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

Authors
Publication Date
Source
PMC
Keywords
  • Physical Sciences: Chemistry

Abstract

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.

There are no comments yet on this publication. Be the first to share your thoughts.

Statistics

Seen <100 times
0 Comments