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Updated: Aug 11, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Computational study of a chiral supramolecular arrangement of organic structure directing molecules for the AFI
Luis Gómez-Hortigüela1, Furio Corà, C Richard A Catlow
1Instituto de Catálisis y Petroleoquímica, C/ Marie Curie 2, 28049 Cantoblanco, Madrid, Spain. lhortiguela@icp.csic.es
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.
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