reaction mechanism – TechConnect Briefs

Quantum Chemical Methods to Elucidate the Mechanism of a Diastereoselective Insertion-Addition Reaction of a Chiral Titanium (IV)-Schiff Base-Benzyl Complex with Hydroxyketones

Ramos B., Castriciones E.V., University of the Philippines, PH

We present our preliminary results on the quantum chemical studies carried out to elucidate the diastereoselective insertion-addition reaction of a chiral titanium(IV)-Schiff base-benzyl complex (I) with hydroxyketones (II) to form the diastereoselective insertion product (III) [...]

The Quantum Confinement Effect on the Adsorption and Reaction of Aliphatic and Aromatic Hydrocarbons on ‘Nano Reactor’ ZSM-5 Zeolite: A Newly Developed Density Functional Theory (DFT) Investigation

Boekfa B., Choomwattana S., Maitarad P., Limtrakul J., Limtrakul P., Limtrakul J., Limtrakul P., Kasetsart University, TH

The quantum confinement effect on the adsorption and reaction mechanism of aliphatic and aromatic hydrocarbons on H-ZSM-5 zeolite was studied for the first time with a newly developed functional, M06L. With this well calibrated method, [...]

Theoretical Study of the Reaction between OH Radicals and Formaldehyde adsorbed on Small Silica Clusters

Iuga C., Vivier-Bunge A., Universidad Autónoma Metropolitana, MX

Heterogeneous reactions of atmospheric gases on aerosol particles may play an important role in atmospheric chemistry. However, the kinetics and mechanisms of adsorption and reaction of atmospheric gases on aerosol surfaces are not well understood. [...]

Theoretical Study of the Reaction between OH Radicals and Formaldehyde adsorbed on Small Silica Clusters

Iuga C., Vivier-Bunge A., Universidad Autónoma Metropolitana, MX

Heterogeneous reactions of atmospheric gases on aerosol particles may play an important role in atmospheric chemistry. However, the kinetics and mechanisms of adsorption and reaction of atmospheric gases on aerosol surfaces are not well understood. [...]