Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/152810
- author
- Kongsted, Jacob LU ; Pedersen, Thomas LU ; Strange, M ; Osted, A ; Hansen, A E ; Mikkelsen, K V ; Pawlowski, F ; Jorgensen, P and Hattig, C
- organization
- publishing date
- 2005
- 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:84961983540
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2004.11.082
- language
- English
- LU publication?
- yes
- additional info
- 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)
- id
- f315503f-401a-4372-a62d-53c5073a41e9 (old id 152810)
- date added to LUP
- 2016-04-01 15:56:31
- date last changed
- 2023-02-22 20:21:09
@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}}, doi = {{10.1016/j.cplett.2004.11.082}}, volume = {{401}}, year = {{2005}}, }