We report herein a comprehensive theoretical study of the thermodynamics and kinetics of molecular hydrogen activation by frustrated Lewis pairs (FLPs). A series of intermolecularly combined boranes (Lewis acids) and phosphines (Lewis bases), with experimentally established different reactivities towards H2, have been subjected to DFT and (SCS‐)MP2 calculations, and analyzed in terms of their structural properties, the energetics of association of the FLPs, and the kinetics of their interactions with H2 and hydrogenation to the ion‐pair products. The analysis included the following steps: 1) assessment of the ability/inability of the Lewis species to preorganize into FLPs with an optimum arrangement of the acid and base sites for preconditioning the reaction with H2, 2) comprehension of the different thermodynamics of hydrogenation of the selected FLPs by comparing the Gibbs energies of the overall reactions, and 3) estimation of the mechanism of the activation of H2 by identifying the reaction steps and the associated kinetic barriers. The results of our studies correlate well with experimental findings and have clarified the reasons for the observed different reactivities of the investigated systems, ranging from reversible or nonreversible activation to no reaction with H2. The derived predictions could assist the future design of Lewis acid–base systems with desired properties and applicability as metal‐free hydrogenation catalysts.

No abstract

No abstract

A synthesis route for the preparation of optically transparent magnesium fluoride sols using magnesium acetate tetrahydrate as precursor is described. The obtained magnesium fluoride sols are stable for several months and can be applied for antireflective coatings on glass substrates. Reaction parameters in the course of sol synthesis are described in detail. Thus, properties of the precursor materials play a crucial role in the formation of the desired magnesium fluoride nanoparticles, this is drying the precursor has to be performed under defined mild conditions, re-solvation of the dried precursor has to be avoided and addition of water to the final sol-system has to be controlled strictly. Important properties of the magnesium fluoride sols like viscosity, particle size distribution, and structural information are presented as well.