Experimental and theoretical investigations of the structure and synthesis of inorganic-organic hybrid solids

P Grewal, N Radhamonyamma, J Gonzalez, P A Wright, P A Cox

Research output: Book/ReportBook

3 Citations (Scopus)

Abstract

Molecular Modelling methods have been combined with experimental methods in order to investigate the structure and properties of a range of microporous inorganic-organic hybrid solids. Density Functional Theory (DFT) is shown to reproduce known aluminium phosphonate and zinc carboxylate structures in excellent agreement with those obtained from experiment. A Monte Carlo / simulated annealing protocol highlights the templating role of 1,4-dioxane in the formation of AlMePO-beta. Binding energies and rotational barriers for organic molecules occluded in the zinc-2,6-napthalene dicarboxylate framework show good agreement with observed experimental trends.

Original languageEnglish
PublisherUnknown Publisher
Number of pages7
Publication statusPublished - 2004

Keywords

  • ALUMINUM METHYLPHOSPHONATE
  • UNIDIMENSIONAL CHANNELS
  • ALMEPO-ALPHA
  • BETA

Fingerprint

Dive into the research topics of 'Experimental and theoretical investigations of the structure and synthesis of inorganic-organic hybrid solids'. Together they form a unique fingerprint.

Cite this