Issue 4, 2006

Computational study of a chiral supramolecular arrangement of organic structure directing molecules for the AFI structure

Abstract

Molecular mechanics computational methods have been employed to study the structure directing effect of S-(-)-1-benzyl-2-pyrrolidiniummethanol molecules towards microporous aluminophosphate materials with the AFI structure. These chiral molecules form dimers inside the one-dimensional AFI channel, which are the active structure-directing agents in the synthesis. Four different conformers of the S-(-)-1-benzyl-2-pyrrolidiniummethanol molecule are in principle available; of these, the S,S-trans shows a marked stability in dimeric form. Self-assembly between adjacent dimers generates a helicoidal, and hence chiral arrangement of the organic molecules, which extends with the same direction of rotation through the whole solid, and may thus be employed to introduce chirality in the microporous material.

Graphical abstract: Computational study of a chiral supramolecular arrangement of organic structure directing molecules for the AFI structure

Article information

Article type
Paper
Submitted
19 Aug 2005
Accepted
14 Oct 2005
First published
10 Nov 2005

Phys. Chem. Chem. Phys., 2006,8, 486-493

Computational study of a chiral supramolecular arrangement of organic structure directing molecules for the AFI structure

L. Gómez-Hortigüela, F. Corà, C. R. A. Catlow and J. Pérez-Pariente, Phys. Chem. Chem. Phys., 2006, 8, 486 DOI: 10.1039/B511804B

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