Location and orientation of the N,N-diisopropylethylamine template molecule in the AlPO4-18 framework by X-ray synchrotron diffraction and molecular modelling

doi:10.1016/S1872-2067(14)60306-5

Abstract

Abstract:

Phase pure AlPO₄ with the AlPO₄-18 (AEI) structure was synthesised using N,N- diisopropylethylamine as a template. Using a combination of X-ray powder diffraction and computational methods, the location and orientation of the N,N-diisopropylethylamine molecules inside the cages of the AEI structure were determined. Thermogravimetric analysis confirmed that the number of template molecules per unit cell was consistent with the diffraction study. We unequivocally show that only one template molecule is present in each cage of the crystalline AEI material. Our work demonstrates that a combined approach enables accurate structure resolution of such complex materials.

Key words: Microporous material, Small pore, AlPO-18, Structure, Molecular modeling, X-ray diffraction, Template location

Christiana Zenonos, Dewi W. Lewis, Gopinathan Sankar. Location and orientation of the N,N-diisopropylethylamine template molecule in the AlPO₄-18 framework by X-ray synchrotron diffraction and molecular modelling[J]. Chinese Journal of Catalysis, 2015, 36(6): 874-879.

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Location and orientation of the N,N-diisopropylethylamine template molecule in the AlPO₄-18 framework by X-ray synchrotron diffraction and molecular modelling

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