Bulk chemical shifts in hydrogen-bonded systems from the first-principles calculations and solid-state-NMR

Article Abstract:

The bulk (super 1)H nuclear molecular resonance (NMR) chemical shifts for a series of biochemically significant molecular crystals in analogy to the familiar solvent NMR chemical shifts are investigated. It is shown that the preciseness of condensed-phase ab initio computations can predict structure and structure-property relationships for noncovalent interactions in complex supramolecular systems.

Nuclear magnetic resonance, Structure

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EPR and DFT study on the stabilization of radiation-generated methyl radicals in dehydrated Na-A zeolite

Article Abstract:

The electron paramagnetic resonance (EPR) spectroscopy is used to study paramagnetic species stabilized in Na-A zeolite exposed to gaseous methane and gamma-irradiated at 77K. The results obtained from EPR for [Na.sup.+] and [Li.sup.+] exchanged zeolite clearly reveals that in gamma-irradiated Na-A/C[H.sub.4] zeolites at least two types of methyl radicals are stabilized.

Methane, Spectra, Electron paramagnetic resonance spectroscopy

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A small paramagnetic platinum cluster in an NaY zeolite: Characterization and hydrogen adsorption and desorption

Article Abstract:

A well-defined cluster containing 12 equivalent platinum atoms was prepared by ion exchange of an NaY zeolite, followed by hydrogen reduction. The results show evidence of a finite size effect and have interesting implications for the mechanism of desorption on magnetic properties.

Platinum compounds

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