Probing the acid strength of Bronsted acidic zeolites with acetonitrile: an atomistic and quantum chemical study

Article Abstract:

The factors contributing to the Bronsted acidity of seven high-silica zeolites are studied with the help of computational chemistry methods. The intrinsic acidity of the bare Bronsted sites using atomized simulation methods and the acidity that is expressed when a molecule interacts with the Bronsted site, interacting with acetonitrile, using quantum mechanical cluster calculations are evaluated.

Industrial sand, Silica & Silica Sand, Industrial Sand Mining, Nitriles, Analysis, Silica, Chemistry, Physical and theoretical, Physical chemistry, Silicon dioxide

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Electrochemical ESR and voltammetric studies of lithium ion pairing with electrogenerated 9,10-anthraquinone radical anions either free in acetonitrile solution or covalently bound to multiwalled carbon nanotubes

Article Abstract:

The influence of lithium ion pairing on the voltammetric reduction of anthraquinone in acetonitrile is discussed. The effect of lithium pairing is also demonstrated for the case in which 1-anthraquinonyl groups are covalently attached to multiwalled carbon nanotubes abrasively immobilized on a basal plane pyrolytic graphite electrode.

Cyclic Crude and Intermediate Manufacturing, Lithium Compounds, Anthraquinones, Electrochemistry, Chemical properties

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Computer modeling study of interaction of acetonitrile with hydroxyl groups of HY zeolite

Article Abstract:

The acetonitrile molecules in HY zeolite by a combination of the molecular dynamics technique and the electonegativity equalization method were studied. The results of the MD simulations show that the interaction of the molecule with the OH groups strongly influences the equilibrium geometry of the zeolite hydroxyls.

Usage, Molecular dynamics, Electronegativity

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