Confined space-controlled olefin-oxygen charge transfer in zeolites

Article Abstract:

Density functional theory (DFT) calculations on the initial charge-transfer in the photo-oxidation of alkenes in cationic zeolites are presented. It is found that the role of the electrostatic field of the zeolite in charge-transfer step is only indirect while the relative orientation and distance between DMB and O2 is important, which means that photo-oxidation is due to confinement effect in which reagents are oriented in a suitable pre-transition configuration.

Analysis, Charge transfer, Chemical properties

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Influence of zeolite framework geometry structure on the stability of the [ZnOZn](Super 2+) cluster by periodical density functional theory

Article Abstract:

The location of the [ZnOZn](Super 2+) cluster in zeolites was studied by the periodic al density functional method for a chosen composition of two Si atoms substituted by two Al atoms in the same D6R unit cell of the chabazite framework. In the case of the six-membered ring the stability is markedly influenced by the electrostatic interaction due to the close proximity oft the Zn cations to the ring plane.

Usage, Electron configuration, Zinc compounds, Structure

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