N-alkylnitrilium cations in zeolites: a study using theoretical chemistry and in situ NMR with the pulse-quench reactor
Article Abstract:
N-alkylnitrilium cations can also form in catalytic flow reactors. This was gleaned from the results of the reproduction of the essential features of Stepanov and Luzgin's study of the intermediate formed by the reaction of acetonitrile and tert-butyl alcohol. When the principal components of the chemical shift tensors for that species when measured, Stepanov's assignment of the intermediate to the cation was strongly verified. The recently developed pulse-quench reactor to contact acetonitrile and either tert-butyl alcohol or isobutylene for a number of seconds at temperatures up to 433 K followed by a rapid thermal quench was used.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Observation of nonframework Al species in zeolite beta by solid-state NMR spectroscopy
Article Abstract:
Research was conducted to examine the dealumination of zeolite beta by hydrothermal or calcination treatments using 1H magic angle spinning, 1H(27Al) spin echo double-resonance and 27Al MAS NMR. Direct evidence for the presence of nonframework Al species in zeolite beta that give rise to a 1H resonance at ca. 2.7 ppm and two 27Al signals at ca. 30 and 0 ppm was obtained by the NMR experiments.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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New force field for Na cations in Faujasite-type zeolites
Article Abstract:
It has been possible to develop a new force field for cations in zeolites that can be employed in dynamics simulations with a range of silicon to aluminium ratios. The new force field gives very good agreement with experimental data on cation positions, vibrational frequencies and site occupancies.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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