These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
Zeolites_CHO_HBs_Alonso_et_al_2019.pdf (3.51 MB)

Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH…O Hydrogen Bonds

submitted on 25.11.2019, 12:04 and posted on 29.11.2019, 18:57 by Tzonka Mineva, Eddy Dib, Arnold Gaje, Hugo Petitjean, Jean-Louis Bantignies, Bruno Alonso
Abstract: We demonstrate herein that weak CH…O hydrogen bonds (HB) play a significant role in zeolite structure direction using organocations. This type of HB were 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 HB, 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 [415262] 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.


Email Address of Submitting Author


Institut Charles Gerhardt (UMR 5253), CNRS



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest to declare.