Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide
In a previous study (Chemical Physics Letters 2005, 401, 385) we computed the optical rotatory dispersion of (S)-propylene oxide in gas phase and solution using the hierarchy of coupled cluster models CCS, CC2, CCSD, and CC3. Even for the highly correlated CC3 model combined with a flexible basis set, the theoretical gas-phase specific rotation at 355 nm was found to be negative in contrast to the