A coupled cluster study of the oriented circular dichroism of the n ->pi* electronic transition in cyclopropanone and natural optical active related structures

Kongsted J; Hansen AE; Pedersen TB; Osted A; Mikkelsen KV; Christiansen O

Chemical Physics Letters, Vol.391, No.4-6, 259-266, 2004

DOI10.1016/j.cplett.2004.05.014 Export Citation

A coupled cluster study of the oriented circular dichroism of the n ->pi* electronic transition in cyclopropanone and natural optical active related structures

Kongsted J, Hansen AE, Pedersen TB, Osted A, Mikkelsen KV, Christiansen O

We present an ab initio study of the n --> pi(*) 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 --> pi(*) electronic excitation energy and rotatory strength with the theoretical calculations. (C) 2004 Elsevier B.V. All rights reserved.