π-SCF studies of the circular dichroism and electronic spectra of alkaloids containing the aniline chromophore. The stereochemical configuration of calycanthine and caracurine-II

摘要: The absorption and c.d. spectra of calycanthine caracurine-II have been extended to 53 kK, the π→π* transition energies dipole rotational strengths two alkaloids calculated in π-SCF approximation using dipole-velocity procedure. Theoretical obtained for from quantities with a curve-plotter Gaussian band-shape function. computed previously assigned configurations reproduce qualitative form experimental curves magnitudes correct order. calculations are found support general features point–dipole exciton treatment electronic states stereochemical configuration chiral dimeric π-systems cases where latter method is applicable, e.g. calycanthine, but former wider scope covers cases, fails.