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

Kongsted, Jacob LU ; Pedersen, Thomas LU ; Strange, M; Osted, A; Hansen, A E; Mikkelsen, K V; Pawlowski, F; Jorgensen, P and Hattig, C (2005) In Chemical Physics Letters 401(4-6). p.385-392
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... (More)
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. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
401
issue
4-6
pages
385 - 392
publisher
Elsevier
external identifiers
  • wos:000226269800012
  • scopus:11144274656
ISSN
0009-2614
DOI
10.1016/j.cplett.2004.11.082
language
English
LU publication?
yes
id
f315503f-401a-4372-a62d-53c5073a41e9 (old id 152810)
date added to LUP
2007-07-17 11:32:56
date last changed
2016-04-16 03:35:10
@article{f315503f-401a-4372-a62d-53c5073a41e9,
  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.},
  author       = {Kongsted, Jacob and Pedersen, Thomas and Strange, M and Osted, A and Hansen, A E and Mikkelsen, K V and Pawlowski, F and Jorgensen, P and Hattig, C},
  issn         = {0009-2614},
  language     = {eng},
  number       = {4-6},
  pages        = {385--392},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution},
  url          = {http://dx.doi.org/10.1016/j.cplett.2004.11.082},
  volume       = {401},
  year         = {2005},
}