Activated layered double hydroxides: assessing the surface anion basicity and its connection with the catalytic activity in the cyanoethylation of alcohols

Abstract

The Layered double hydroxides (LDHs) act as catalysts in several reactions like in the cyanoethylation of alcohols with acrylonitrile to produce alkoxypropionitriles. Here we report an experimental and theoretical study...

Effect of strand register in the stability and reactivity of crystals from peptides forming amyloid fibrils

“…The s(r) calculated in this way has been successfully applied to determine the surface capacity to donate (Dm o 0) or accept (Dm 4 0) electronic charge density. [74][75][76] Then, two local softness descriptors indicative of nucleophilic (s(r) + 4 0, Dm 4 0) and electrophilic (s(r) À o 0, Dm o 0) attacks are computed. The energy cutoff is reduced to 700 eV and a fine k-point mesh of 5 Â 5 Â 1 is used for these calculations.…”

Hydrotalcite-based catalysts for 1,4-conjugate addition in organic synthesis

“…Recently, the Ireta group has experimentally and theoretically investigated the catalytic activity of MgAl, MgGa, ZnAl, and ZnGa-HT-like materials in cyanoethylation of alcohols on acrylonitrile. 75 They assessed the basicity of the anions adsorbed on the catalyst surfaces by calculating local softness ( s [ r ]) through density functional theory (DFT) and surface models. Local softness describes how electron density responds to charge state changes in the system.…”