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J Phys Chem B. 2005 Apr 28;109(16):7952-60.

DFT investigation of alkoxide vs alkylammonium formation in amine-substituted zeolites.

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  • 1Center for Molecular Modeling, Laboratory of Theoretical Physics, Ghent University, Proeftuinstraat 86, B-9000 Gent, Belgium.


Density functional theory (DFT) cluster calculations were used to describe bifunctional acid-base properties of amine-substituted zeolites containing a Brønsted acid site. Preliminary results (J. Am. Chem. Soc. 2004, 126, 9162) indicated that efficient use of both functional groups might lead to a substantial lowering of activation barriers. In this paper, comparison is made between the alkoxide formation in zeolites containing only oxygen bridges and alkylammonium formation on the bridging NH groups in amine-functionalized zeolites for various guest species, such as methanol, ethene, and chloromethane. The amine functionalization only lowers barriers for SN2 type reactions with otherwise highly strained transition states, as is the case for chloromethane. In these new materials more basic sites are introduced into the zeolite framework, enabling optimal linear SN2 type transition states incorporating various T sites.

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