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

Jacob Kongsted, Thomas Pedersen, M Strange, A Osted, A E Hansen, K V Mikkelsen, F Pawlowski, P Jorgensen, C Hattig

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Abstract

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.
Original languageEnglish
Pages (from-to)385-392
JournalChemical Physics Letters
Volume401
Issue number4-6
DOIs
Publication statusPublished - 2005

Bibliographical note

The information about affiliations in this record was updated in December 2015.
The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)

Subject classification (UKÄ)

  • Theoretical Chemistry

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