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

Abstract : 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 P-val-kappa-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 Fd(3) over bar 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.
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https://hal.univ-lorraine.fr/hal-01521330
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Submitted on : Thursday, May 11, 2017 - 4:34:17 PM
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Florence Porcher, Mohamed Souhassou, Claude Lecomte. Experimental determination of electrostatic properties of Na-X zeolite from high resolution X-ray diffraction. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (24), pp.12228-12236. ⟨10.1039/c3cp55397c⟩. ⟨hal-01521330⟩

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