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PREDICTING THE TEMPLATING ABILITY OF ORGANIC ADDITIVES FOR THE SYNTHESIS OF MICROPOROUS MATERIALS

LEWIS, DW; FREEMAN, CM; CATLOW, CRA; (1995) PREDICTING THE TEMPLATING ABILITY OF ORGANIC ADDITIVES FOR THE SYNTHESIS OF MICROPOROUS MATERIALS. J PHYS CHEM-US , 99 (28) 11194 - 11202.

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Abstract

A combination of several computer modeling techniques has been: applied to investigate the ability of organic molecules to template microporous materials. We show that the efficacy of a template can be rationalized in terms of the energetics of the host-template interactions. The calculated geometries of the template/framework combinations are in excellent agreement with the experimental structural data. The procedures used can successfully identify optimum templates for a given host and have applications in the synthesis of new microporous materials.

Type:Article
Title:PREDICTING THE TEMPLATING ABILITY OF ORGANIC ADDITIVES FOR THE SYNTHESIS OF MICROPOROUS MATERIALS
Keywords:BRIDGING HYDROXYL-GROUPS, COMPUTER-SIMULATION, FRAMEWORK TOPOLOGY, CRYSTAL-STRUCTURE, ZEOLITE, TETRAPROPYLAMMONIUM, MOLECULES, ZSM-5, CRYSTALLIZATION, ENERGETICS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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