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

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/Report › Book

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 language	English
Publisher	Unknown Publisher
Number of pages	7
Publication status	Published - 2004

Keywords

ALUMINUM METHYLPHOSPHONATE
UNIDIMENSIONAL CHANNELS
ALMEPO-ALPHA
BETA

Cite this

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title = "Experimental and theoretical investigations of the structure and synthesis of inorganic-organic hybrid solids",

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.",

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year = "2004",

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T1 - Experimental and theoretical investigations of the structure and synthesis of inorganic-organic hybrid solids

AU - Grewal, P

AU - Radhamonyamma, N

AU - Gonzalez, J

AU - Wright, P A

AU - Cox, P A

PY - 2004

Y1 - 2004

N2 - 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.

AB - 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.

KW - ALUMINUM METHYLPHOSPHONATE

KW - UNIDIMENSIONAL CHANNELS

KW - ALMEPO-ALPHA

KW - BETA

UR - http://www.scopus.com/inward/record.url?scp=11844269210&partnerID=8YFLogxK

M3 - Book

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

PB - Unknown Publisher

ER -

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

Abstract

Keywords

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