Issue 12, 2006

Orientational preferences of aromatic guests in dimeric capsules of tetraurea calix[4]arenes—MD and NMR studies

Abstract

Molecular dynamics (MD) simulations have been performed for complexes of a dimeric capsule of a tetraurea calixarene with a series of twelve aromatic guests. A distinct orientational preference and a restriction of the internal mobility was found which depend on the size and electronic properties of the guests. The results are in agreement with the CIS values obtained from 1H NMR spectroscopic measurements and with complexation selectivities obtained by competition experiments.

Graphical abstract: Orientational preferences of aromatic guests in dimeric capsules of tetraurea calix[4]arenes—MD and NMR studies

Article information

Article type
Paper
Submitted
22 Mar 2006
Accepted
13 Apr 2006
First published
15 May 2006

Org. Biomol. Chem., 2006,4, 2424-2432

Orientational preferences of aromatic guests in dimeric capsules of tetraurea calix[4]arenes—MD and NMR studies

F. Broda, M. O. Vysotsky, V. Böhmer and I. Thondorf, Org. Biomol. Chem., 2006, 4, 2424 DOI: 10.1039/B604235J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements