Molecular structure, spin density distribution, and hyperfine coupling constants of the eta(super 1){CuNO}(super 11) adduct in the ZSM-5 zoelite: DFT calculations and comparison with EPR data
Article Abstract:
DFT calculations of the molecular structure of intrazeolite eta(super 1){CuNO}(super 11) adduct and the (super 14)N and (super 17)O hyperfine and (super 63)Cu superhyperfine coupling constants are performed. The calculations revealed that the formation of the paramagnetic eta(super 1){CuNO}(super 11) adduct occurs along the nitroside pathway.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
User Contributions:
Comment about this article or add new information about this topic:
Comment on 'computer simulation of incommensurate diffusion in zeolites: Understanding window effects'
Article Abstract:
An example of the power of molecular simulations to predict the diffusivities of sorbate molecules in zeolite adsorbents under sterically restricted conditions is provided. It is concluded that there are no reliable macroscopic measurements that show the existence of such an effect.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
User Contributions:
Comment about this article or add new information about this topic:
- Abstracts: Electron density redistribution accounts for half the cooperativity of alpha helix formation. Evaluation of models of electrostatic interactions in proteins
- Abstracts: Physical nature of ethidium and proflavine interactions with nucleic acid bases in the intercalation plane. A novel series of the new visible-light-driven photocatalysts Mco (sub 1/3)
- Abstracts: Solvation free energies of the Fullerenes C(sub 60) and C(sub 70) in the framework of polarizable continuum model
- Abstracts: Neutron scattering and Monte Carlo determination of the variation of the critical nucleus size with quench depth
- Abstracts: Steric effect in electron-molecule interaction. Theoretical modeling of steric effect in electron-induced desorption: CH(sub 3)Br/O/Ru(001)