Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH⋅⋅⋅O Hydrogen Bonds.,ChemPhysChem

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Zeolite Structure Direction: Identification, Strength and Involvement of Weak CH⋅⋅⋅O Hydrogen Bonds.
ChemPhysChem ( IF 2.3 ) Pub Date : 2019-12-09 , DOI: 10.1002/cphc.201900953
Tzonka Mineva ₁ , Eddy Dib _{1,

2} , Arnold Gaje ₁ , Hugo Petitjean ₁ , Jean-Louis Bantignies ₃ , Bruno Alonso ₁

Affiliation

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 [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.

中文翻译：

沸石结构方向：弱的CH⋅·⋅O氢键的识别，强度和参与。

我们证明，弱的CH⋅⋅⋅O氢键（HBs）是涉及结构导向有机阳离子的沸石组装体中重要的主客体相互作用。使用在低温和室温下获得的实验和理论数据的组合，可以在合成的复杂拓扑的silicalite-1（MFI）的有机结构导向剂（OSDA）的烷基和二氧化硅骨架之间鉴定出这种类型的HB。28种弱CH····O HBs在室温下通过动力学模拟得到证明，占OSDA与沸石骨架之间库仑静电相互作用能量的30％。此处找到的最强和最稳定的HB将OSDA连接到[4 ¹ 5 ² 6 ²含有F原子的笼子，在晶体生长过程中应有助于保持沸石的拓扑结构。对其他骨架结构非常不同的合成沸石的检查表明，在讨论沸石结构定向现象时，必须考虑定向CH⋅·⋅OHBs。

更新日期：2019-12-09

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