Experimental determination of electrostatic properties of Na-X zeolite from high resolution X-ray diffraction

High-resolution single crystal X-ray diffraction is used for the first time to obtain the charge density distribution in dehydrated Na-X zeolite. The electron density is extracted according to the Hansen & Coppens multipolar-model, from which Pval-κ-type atomic charges are derived. In order to c...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2014-06, Vol.16 (24), p.12228-12236
Main Authors: Porcher, F F, Souhassou, M, Lecomte, C E P
Format: Article
Language:English
Subjects:
Bonding
Cations
Chemical Sciences
Cristallography
Diffraction
Electron density
Electrostatics
Mathematical analysis
X-rays
Zeolites
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Summary:High-resolution single crystal X-ray diffraction is used for the first time to obtain the charge density distribution in dehydrated Na-X zeolite. The electron density is extracted according to the Hansen & Coppens multipolar-model, from which Pval-κ-type atomic charges are derived. In order to compare the experimental electron density with theoretical calculations on zeolites and other minerals, a topological analysis is performed to derive AIM charges and electron density properties at bond critical points. The results are compared with that described in the literature. Finally, the electrostatic potential is evaluated in a periodic, mean field approach (disordered cation distribution in the Fd3[combining macron] space group) and for a given distribution of the cations (space group P1). The electrostatic energy is, then, derived in the neighbourhood of cation sites where the molecules are usually physisorbed.
ISSN:1463-9076
1463-9084
DOI:10.1039/c3cp55397c