DFT cluster calculations for alkali cation-exchanged zeolites interacting with ethylchloride and HCI

Article Abstract:

The structure of alkali cation-exchanged zeolities is calculated by using T5 and T8 clusters (T=Si, S1) and DFT based methods. A careful analysis of the geometries, charges, and energetic for adsorption and activation barriers indicate that the reaction is controlled by the Lewis acid/base interaction between the cation and the chloride ion.

Usage, Cations, Chemistry, Physical and theoretical, Physical chemistry, Density functionals, Density functional theory, Structure

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DFT calculations on the protonation of alkanes on HF/SbF5 superacids using cluster models

Article Abstract:

Protonation of C-H and C-C bonds are studied using the H2F(super +).Sb2F(sub 11)- cluster to mimic the liquid superacid media HF/SbF(sub 5). This model is selected as experimental results indicate that it is major electrophilic species observed in the superacid media with high contents of SbF5namely the HF/SbF5 with 1:1 ratio.

Carbon, Alkanes, Chemical bonds

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Nucleation induction time in levitated droplets

Article Abstract:

A study is conducted to investigate nucleation induction times of the protein lysozyme in aqueous solution by using electrodynamic levitation of single solution droplets. An analysis of the data using the classic approach to Turnbull and a newly proposed two-step treatment is presented.

Electric properties, Proteins, Nucleation, Nucleation (Chemistry), Electrodynamics, Aqueous solution reactions, Chemical properties

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