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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
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.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Predicting catalysis: Understanding ammonia synthesis from first-principles calculations
- Abstracts: Structure of liquid formic acid investigated by first principle and classical molecular dynamics simulations. part 2
- Abstracts: Motion of aromatic hydrocarbons in the microporous aluminum methylphosphonates AlMePO-alpha and AlMePO-beta. Methane partitioning and transport in hydrated carbon nanotubes
- Abstracts: Formation and disruption of viscoelastic wormlike micellar networks in the mixed surfactant systems of sucrose alkanoate and polyoxyethylene alkyl ether
- Abstracts: Relative pK(sub a) values from first-principles molecular dynamics: The case of histidine deprotonation. Electronic states at the water/air interface