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A coupled cluster study of the oriented circular dichroism of the n ->pi* electronic transition in cyclopropanone and natural optical active related structures

Kongsted, Jacob LU ; Hansen, A E; Pedersen, Thomas LU ; Osted, A; Mikkelsen, K V and Christiansen, Ove LU (2004) In Chemical Physics Letters 391(4-6). p.259-266
Abstract
We present an ab initio study of the n --> pi(*) electronic excitation energy together with the corresponding oscillator strength and rotatory strength tensor for two optically active cyclopropanone related structures: S,S-dimethylcyclopropanone and R,R-t-butylcyclopropanone. We discuss and compare the available experimental data for the n --> pi(*) electronic excitation energy and rotatory strength with the theoretical calculations. (C) 2004 Elsevier B.V. All rights reserved.
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Chemical Physics Letters
volume
391
issue
4-6
pages
259 - 266
publisher
Elsevier
external identifiers
  • wos:000222228000011
  • scopus:2942516510
ISSN
0009-2614
DOI
10.1016/j.cplett.2004.05.014
language
English
LU publication?
yes
id
71a27d93-9883-4509-9e67-e8de56b9f76b (old id 139645)
date added to LUP
2007-07-17 11:36:15
date last changed
2016-04-16 04:07:14
@article{71a27d93-9883-4509-9e67-e8de56b9f76b,
  abstract     = {We present an ab initio study of the n --> pi(*) electronic excitation energy together with the corresponding oscillator strength and rotatory strength tensor for two optically active cyclopropanone related structures: S,S-dimethylcyclopropanone and R,R-t-butylcyclopropanone. We discuss and compare the available experimental data for the n --> pi(*) electronic excitation energy and rotatory strength with the theoretical calculations. (C) 2004 Elsevier B.V. All rights reserved.},
  author       = {Kongsted, Jacob and Hansen, A E and Pedersen, Thomas and Osted, A and Mikkelsen, K V and Christiansen, Ove},
  issn         = {0009-2614},
  language     = {eng},
  number       = {4-6},
  pages        = {259--266},
  publisher    = {Elsevier},
  series       = {Chemical Physics Letters},
  title        = {A coupled cluster study of the oriented circular dichroism of the n ->pi* electronic transition in cyclopropanone and natural optical active related structures},
  url          = {http://dx.doi.org/10.1016/j.cplett.2004.05.014},
  volume       = {391},
  year         = {2004},
}