Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects,ChemCatChem

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Confined Ru‐catalysts in a Two‐phase Heptane/Ionic Liquid Solution: Modeling Aspects
ChemCatChem ( IF 3.8 ) Pub Date : 2020-11-03 , DOI: 10.1002/cctc.202001596
Takeshi Kobayashi ₁ , Hamzeh Kraus ₂ , Niels Hansen ₂ , Maria Fyta ₁

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A modeling approach for atomic‐resolution studies of sup‐ ported ionic liquid phase (SILP) catalytic systems in silica mesoporous confinement with surface hydroxyl and functional groups is proposed. First, a force field for the Ru‐based catalyst is developed. Second, its solvation behavior within a bulk two‐phase system of heptane and an IL is studied. Third, static and dynamic properties of the confined system are investigated. Using classical molecular dynamics simulations, experimentally inaccessible properties can thus be studied that are important for an optimization of a SILP system for performing a ring‐closing metathesis reaction.

中文翻译：

庚烷/离子液体两相溶液中的受限钌催化剂：建模方面

提出了一种在具有表面羟基和官能团的二氧化硅介孔限制下，支持离子液相（SILP）催化系统的原子分辨率研究的建模方法。首先，开发了钌基催化剂的力场。其次，研究了其在庚烷和IL的本体两相体系中的溶剂化行为。第三，研究了密闭系统的静态和动态特性。使用经典的分子动力学模拟，可以研究实验上难以获得的特性，这些特性对于进行闭环易位反应的SILP系统的优化至关重要。

更新日期：2020-11-03

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