The enzyme-like catalytic hydrogen abstraction reaction mechanisms of cyclic hydrocarbons with magnesium-diluted Fe-MOF-74

The binding nature of light hydrocarbons on Fe/MOF-74 for gas separation.

The application of a metal-organic framework (MOF) has expanded into the area of heterogeneous catalysis, gas storage and separation, drug delivery, and lightweight magnets. Herein, we investigate the nature of olefin and paraffin binding on Fe/MOF-74 and identify several factors that determine separation efficiency using the first-principles calculations. The calculated binding energies and ma...

Quantum Sieving of H2 and D2 in Fe-MOF-74

Ab Initio Theoretical Studies on the Kinetics of the Hydrogen Abstraction Reaction of Hydroxyl Radical with CH3CH2OCF2CHF2 (HFE-374pc2)

The hydrogen abstraction reaction of OH radical with CH3CH2OCF2CHF2 (HFE-374pc2) is investigated theoretically by semi-classical transition state theory. The stationary points on the potential energy surface of the reaction are located by using KMLYP density functional method along with 6-311++G(d,p) basis set. Vibrational anharmonicity coefficients, ...

REACTION OF TRIMETHYLCHLOROSILANE WITH EPOXYKETONES IN THE PRESENCE OF MAGNESIUM

Mixture of the trimethylchlorosilane, magnesium and hexamethylphosphorictriamid, HMPT, react with epoxyketones to produce tetrasiliciated compounds, which are the results of the addition of two trimethylsilyl (TMS) groups to the carbonyl function and two TMS groups to the expoxide cycle. After elimination of (Me Si) O siliciated enoxysilanes are obtained which under acidic conditions gives ...

Structural and electronic properties of MOF-74