Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide.

@article{Kongsted2006CoupledCA,
  title={Coupled cluster and density functional theory studies of the vibrational contribution to the optical rotation of (S)-propylene oxide.},
  author={Jacob Kongsted and Thomas Bondo Pedersen and Lasse Jensen and Aage E Hansen and Kurt V. Mikkelsen},
  journal={Journal of the American Chemical Society},
  year={2006},
  volume={128 3},
  pages={
          976-82
        }
}
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 experimental result. We argued that vibrational contributions could be crucial for obtaining a… CONTINUE READING