A coupled cluster study of the oriented circular dichroism of the n→π∗ electronic transition in cyclopropanone and natural optical active related structures

We present an ab initio study of the n→π∗ electronic excitation energy together with the corresponding oscillator strength and rotatory strength tensor for two optically active cyclopropanone related structures: S,S-dimethylcyclopropanone and R,R-t-butylcyclopropanone. We discuss and compare the available experimental data for the n→π∗ electronic excitation energy and rotatory strength with the theoretical calculations.