A coupled cluster study of the oriented circular dichroism of the n ->pi* electronic transition in cyclopropanone and natural optical active related structures
(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.
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/139645
- author
- Kongsted, Jacob LU ; Hansen, A E ; Pedersen, Thomas LU ; Osted, A ; Mikkelsen, K V and Christiansen, Ove LU
- organization
- publishing date
- 2004
- 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:84962426335
- ISSN
- 0009-2614
- DOI
- 10.1016/j.cplett.2004.05.014
- 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
- 71a27d93-9883-4509-9e67-e8de56b9f76b (old id 139645)
- date added to LUP
- 2016-04-01 16:17:18
- date last changed
- 2023-01-04 22:41:45
@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}}, doi = {{10.1016/j.cplett.2004.05.014}}, volume = {{391}}, year = {{2004}}, }