Journal
CHEMPHYSCHEM
Volume 21, Issue 2, Pages 149-153Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201900953
Keywords
ab-initio molecular dynamics; hydrogen bonds; IR spectroscopy; structure directing agent; zeolites
Funding
- University of Montpellier for providing access to IR facility and computational resources [A0050807369] Funding Source: Medline
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We demonstrate that weak CH...O hydrogen bonds (HBs) are important host-guest interactions in zeolite assemblies involving structure directing organocations. This type of HB is identified between alkyl groups of the organic structure directing agent (OSDA) and the silica framework in as-synthesized silicalite-1 of complex topology (MFI) using a combination of experimental and theoretical data obtained at low and room temperatures. The 28 weak CH...O HBs, evidenced along dynamics simulation at room temperature, represent 30 % of the energy of the Coulomb electrostatic interaction between OSDA and the zeolite framework. The strongest and most stable HB found here connects the OSDA to the [4(1)5(2)6(2)] cage containing F atoms and should contribute to preserve zeolite topology during crystal growth. An inspection of other as-synthesized zeolites of very different framework topology indicates that the directional CH...O HBs have to be considered when discussing zeolite structure directing phenomena.
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