Manual Atlas of Zeolite Framework Types: 2

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Alexa Actionable Analytics for the Web. Theoretical studies of the insertion of carbenes in the zeolite framework: Mota I ; Nilton Rosenbach Jr. In all cases, calculations indicated a high exothermic process for the insertion of methylene in the framework, regardless of the spin multiplicity of the carbene singlet or triplet.

The acidity of the zeolite structures after carbene insertion was calculated by means of the deprotonation energy. The calculations predicted the possibility of designing acidic zeolites with chiral sites that could mimic enzymes, especially for uses in fine chemical processes and biomass transformations.

Zeolites are crystalline aluminosilicates with pores of molecular dimension.

Atlas of Zeolite Framework Types

They are important catalysts in the petrochemistry sector, due to their acidic and shape selective properties. The measurement of zeolite acid strength is still a matter of debate. The acid site of a zeolite may be simply described as the interaction of a silanol group with a tricoordinated adjacent aluminium atom. The proton is covalently bonded to a bridge oxygen atom forming a zwitterion. This simple molecular arrangement can be affected by the zeolite framework structure, which influences the angles and bond length, by the presence of adjacent extra-framework species, which may disturb the electronic density near the acid site and by isomorphous substitution, which may influence the local geometry, as well as the electronic density.

The use of computational techniques to study the catalytic phenomenon has gained worldwide interest in the past decades.

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However, the design of new and improved catalysts with the help of computation is still a distant target. Part of the problem relies on the lack of comprehension of the catalytic process at molecular level, which may inspire the design of improved materials. The idea is to create local geometric constraint in the neighbourhood of the acid site, as well as electronic perturbations that may influence the acidity. In addition, depending on the structure of the carbene, chiral sites may be created in the framework, which may be further explored in asymmetric catalysis.

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The theoretical results can predict the behaviour of the modified zeolite structure, helping the design of improved catalysts, which may be further synthesized in the laboratory to test their predicted performance. The "our own n-layered integrated molecular orbital and molecular mechanics" ONIOM scheme 27 is one of the most popular hybrid methods. A cluster model Figure 1 of the zeolite Y comprising atoms Si 84 O H 72 , corresponding to two coupled supercavities, was obtained from the crystallographic coordinates available in the literature.

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The position of the hydrogen atoms was kept fixed during the optimisation steps, to avoid topological distortion of the model compared to the original zeolite Y structure. The aluminium atom and the organic moiety were inserted afterwards. We choose the O 1 position to bond with the proton, because this position is one of the most preferred positions according to neutron scattering studies 31 and theoretical calculations.

PM6 level and corrected for the zero-point energy ZPE and thermal effects Small imaginary frequencies related to the fixed hydrogen atoms were not considered in these calculations. To ascertain the acid strength of the structures, the deprotonation energy was calculated at the same level of theory.


All energy data refer to the enthalpic term at Table 1 shows the energetic of methylene insertion in terms of enthalpy. All reactions are highly exothermic, indicating that insertion is favourable yielding a hybrid organic-zeolite structure. Triplet methylene is more stable than singlet methylene and this is reflected in the lower enthalpy difference for the insertion.

In fact, this was the most favourable pathway for the methylene insertion, presenting the highest enthalpy difference among all cases studied. The insertion of methylene leads to a local distortion of the structure to accommodate the carbenic moiety, with special modification in bond angles. Nevertheless, considering the limitations of the ONIOM method, one should see with care the flexibility in the zeolite framework. Table 2 shows some selected geometrical parameters for insertion in positions A, C and D in comparison with the geometry of the parent acidic zeolite Y structure H.

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Synthesis of new zeolite structures

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