Computational study of the structure-directing effect of benzylpyrrolidine and its fluorinated derivatives in the synthesis of the aluminophosphate ALPO-5

Journal of the American Chemical Society
Luis Gómez-HortigüelaJoaquín Pérez-Pariente

Abstract

Using a combination of computer modeling techniques, we have investigated the ability of benzylpyrrolidine and its fluorinated derivatives in ortho, meta, and para positions of the phenyl ring to direct the synthesis of the aluminophosphate AlPO-5. The o- and p-fluoro derivatives are not good templates because of the poor packing of the template molecules inside the AlPO-5 pores, due to a repulsion provoked by the fluorine atoms. However, benzylpyrrolidine and the m-fluoro derivative do direct the synthesis of AlPO-5, the latter being a better template due to higher electrostatic interactions with the framework. We demonstrate that, at least when the synthesis is performed with an excess of template molecules, the ability of organic templating molecules to direct the synthesis of microporous materials depends not on the host-guest interaction energy per unit of template molecules, as usually calculated, but on the density of interaction energy, i.e., the energy per formula unit of the microporous network. The packing density of molecules inside the channel system must be taken properly into account. From the calculated location of the benzylpyrrolidine molecules and their m-fluoro derivative inside the inorganic network, we wou...Continue Reading

Citations

May 8, 2010·Physical Chemistry Chemical Physics : PCCP·Renshun XuXinhe Bao
Nov 11, 2014·Physical Chemistry Chemical Physics : PCCP·Luis Gómez-HortigüelaJoaquín Pérez-Pariente
Nov 24, 2018·Chemistry : a European Journal·Peng LuMiguel A Camblor
Dec 31, 2008·Chemistry : a European Journal·Luis Gómez-HortigüelaFurio Corà
Feb 17, 2006·Physical Chemistry Chemical Physics : PCCP·Luis Gómez-HortigüelaJoaquín Pérez-Pariente
May 7, 2020·Physical Chemistry Chemical Physics : PCCP·Ying LiXinbin Ma
Jul 10, 2021·The Journal of Chemical Physics·Daniel Schwalbe-Koda, Rafael Gómez-Bombarelli
Aug 28, 2007·Journal of the American Chemical Society·Claudio Marcelo Zicovich-WilsonJosé Sergio Durand-Niconoff

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