Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution

Jacob Kongsteda,*, Thomas Bondo Pedersenb, Mikkel Strangea, Anders Osteda, Aage E. Hansena,1, Kurt V. Mikkelsena, Filip Pawlowskic, Poul Jørgensenc, Christof Hättigd
a Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, DK-2100 Copenhagen Ø, Denmark
b Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124, S-221 00 Lund, Sweden
c Department of Chemistry, University of Aarhus, Langelandsgade 140, DK-8000 Aarhus C, Denmark
d Institute of Nanotechnology, Forschungszentrum Karlsruhe, P.O. Box 3640, D-76021 Karlsruhe, Germany

Chem. Phys. Lett. 401, 385-392 (2005).
Received 28 September 2004; revised 15 November 2004. Available online 8 December 2004.

We present ab initio calculations of the optical rotation of S-propylene oxide in both gas phase and solution using the coupled cluster methodology combined with a dielectric continuum description of the solvent. The coupled cluster calculations are performed using the CCS, CC2, CCSD and CC3 methods. None of the presented gas phase results are in accord with the experimental sign of the optical rotation at 355 nm. Thereby, the experimental sign change between the gas phase and the cyclohexane,solution optical rotation at 355 nm is not reproduced theoretically. The vibrational effects are considered to be significant and may be of crucial importance in order to bring accordance between the calculated and the experimentally established sign of the gas phase optical rotation at 355 nm. (C) 2004 Elsevier B.V. All rights reserved.

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