Zum Circulardichroismus von Disulfidbrücken in Proteinen. Teil 2. Vergleichende CNDO/S- und INDO/S-CI-Rechnungen

Rotatory strengths for H conformers based on X-ray data for ribonuclease A, 2-, and 4-zinc-insuline-dimers have been calculated with some CNDO/S- and INDO/S-versions. The best agreement between their calculated signs and those predicted by the quadrant rule and Rauk’s valence basis set ab initio calculations are found with the CNDUV-version of CNDO/S. A choice of β = - 11.5 eV within this method improves the calculated transition wavelengths compared to observed ones.