Title: Conformation of 6H,12H,18H-tribenzo[b,f,j][1,5,9]trithiacyclododecin revisited
Authors: Keseru, Gm ×
Nogradi, M
Kovacs, A
Himmelreich, Uwe #
Issue Date: May-1995
Publisher: Royal Society of Chemistry
Series Title: Journal of the Chemical Society. Perkin Transactions 2 issue:5 pages:935-938
Abstract: A theoretical study has been carried out on 6H, 12H, 18H-tribenzo [b,f,j][1,5,9]trithiacyclododecin (1) for the elucidation of its accessible molecular conformations, associated flexibility, and conformational transitions, For the description of the conformational space of 1 molecular dynamics and energy minimization techniques combined with semiempirical quantum chemical calculations have been applied. The calculated trajectories show 1 to be a highly flexible molecule undergoing several spontaneous conformational transitions during the simulation. The various conformational states accessible to 1 have been characterized and compared with previously reported experimental X-ray and NMR results.
ISSN: 1472-779X
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Radiology
Biomedical MRI
× corresponding author
# (joint) last author

Files in This Item:

There are no files associated with this item.

Request a copy


All items in Lirias are protected by copyright, with all rights reserved.

© Web of science