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Modelling the Structure and Properties of Aluminophosphonates

Published online by Cambridge University Press:  01 February 2011

Paramjit Grewal ,
Paul A Wright ,
Mark Edgar ,
Julian D Gale  and
Paul A Cox
Paramjit Grewal
Affiliation:
Centre for Molecular Design, University of Portsmouth, King Henry Building, King Henry I Street, Portsmouth, PO1 2DY, UK.
Paul A Wright
Affiliation:
School of Chemistry, University of St. Andrews, The Purdie Building, North Haugh, St. Andrews, Fife, KY16 9ST, UK.
Mark Edgar
Affiliation:
School of Chemistry, University of St. Andrews, The Purdie Building, North Haugh, St. Andrews, Fife, KY16 9ST, UK.
Julian D Gale
Affiliation:
Department of Chemistry, Imperial College of Science, Technology and Medicine, South Kensington, London, SW7 2AY, UK.
Paul A Cox
Affiliation:
Centre for Molecular Design, University of Portsmouth, King Henry Building, King Henry I Street, Portsmouth, PO1 2DY, UK.
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Abstract

Several aluminophosphonate materials have been investigated using both semi-empirical quantum mechanical and Density Functional Theory (DFT) methodologies. The optimised structures obtained are in excellent agreement with experimental results. Important information on the electronic distribution in these structures is obtained, allowing charge distributions to be determined and H2O-framework interactions to be probed. The barriers to rotation for the organic groups in three structures have been investigated. Results for –(CH3) groups in AlMePO-α and AlMePO-β, yield barrier heights that are consistent with rapid rotation at ambient temperature, whereas the barrier height obtained for –(C6H5) in AlBzPO-I suggests that the framework will significantly hinder rotation. The use of modelling to help elucidate the structure of a novel compound, AlMePO-2, and to probe the structure and stability of a hypothetical aluminium ethyl phosphonate, AlEtPO, are also illustrated.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 726: Symposium Q – Hybrid Organic-Inorganic Materials , 2002 , Q2.5
Copyright
Copyright © Materials Research Society 2002

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