Studies on the interaction of THF with FER zeolite
Article Abstract:
The interaction of FER type zeolite framework with the template molecules of tetrahydrofuran (THF), pyridine, and pyrrolidine, which possess similar molecular configurations and sizes, is investigated by simulation. The simulation result of THF/FER is in good agreement with the deduction obtained from the experiments of (super 13)C high-power decoupling magic angle spinning nuclear magnetic resonance and adsorption.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Influence of dynamics on the structure and NMR chemical shift of a zeolite precursor
Article Abstract:
The density functional Born-Oppenheimer molecular dynamics (BOMD) was applied to study the evolution of geometry and (super 29)Si nuclear magnetic resonance (NMR) chemical shifts of Si(OH)(sub 4), which was the smallest zeolite precursor. It was shown that the experimental NMR shift was indeed a sampling over a wide range of monomer conformations, which varies over 50 ppm on the microscopic scale.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Quantum chemical study of low-pressure adsorption in zeolitic materials
Article Abstract:
Two methods are presented for evaluation of isosteric heats of adsorption of gaseous molecules in zeolities at low gas pressure. The basis of both methods is the quantum mechanical description of the interaction between the molecule and the cationic site modeled as an embedded cation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
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