For the MOFs with open metal site, the ethylene can easily bind to it, leading to highly selective uptake of ethylene over ethane, due to the electrostatic interaction between the π-electron in ethylene and the positive charge in open metal sites36,40,41,42,43,44, such as, HKUST-144, ...
A detailed electronic analysis before and after adsorption is proposed. The combined effect of the surface ligand groups (O and Al, or OH depending on the hydration state) and of the molecular adsorbate can produce specific synergy from electronic effects between an electron donor surface O atom ...
The ethylene geometry is slightly perturbed with a C-C distance of 1·4 à and the HCH bonds bent 16° out of the ethylene plane. A comparison with experimental results for the Pd-C2H4 system, as well as with other theoretical studies including electron correlation effects for ...
This barrier is largely attributable to the powerful negative fluorine hyperconjugation in the transition state as described by Hoffmann and coworkers. When electron correlation effects are ignored a qualitatively different potential surface is obtained on which the 2-fluoroethyl cation is calculated to ...