Electrostatic solvent effect on the circular dichroism of The carbonyl n→π∗ transition

Abstract The rotatory strength of the n →π ∗ transition ina simple chiral molecule containing a carbonyl group is computed by, means of the CNDO/S technique with the use of configuration interaction. A method is proposed to study the modification by a solvent of both position and intensity of the CD spectrum. The calculations allow to separate solvent effects on the electronic distribution and the nuclear geometry. A detailed analysis of the influence of electronic polarization and geometry perturbations induced by the solvent on the CD spectrum is given. In addition, a reversal of the relative stabilities of some conformers in solution is predicted.