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Issue 4, 2006
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Computational study of a chiral supramolecular arrangement of organic structure directing molecules for the AFI structure

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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

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Article information


Submitted
19 Aug 2005
Accepted
14 Oct 2005
First published
10 Nov 2005

Phys. Chem. Chem. Phys., 2006,8, 486-493
Article type
Paper

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

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