The theoretical description of charge distribution, and related properties, such as chemical reactivity descriptors of chemical compounds, has Ε½ . greatly benefited from the development of density functional theory DFT methods. Indeed, most concepts stemmed from DFT but, up to now, they have been us
Functional Cavitands: Chemical Reactivity in Structured Environments
β Scribed by Byron W. Purse; Jr. Rebek; Julius
- Publisher
- John Wiley and Sons
- Year
- 2005
- Weight
- 8 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0931-7597
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β¦ Synopsis
Abstract
For Abstract see ChemInform Abstract in Full Text.
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We present a combined 57 Fe Mo¨ssbauer/X-ray diffraction (Rietveld analysis) study carried out on an In 16 Fe 8 S 32 spinel before and after chemical lithium insertion. To accommodate the new inserted cations in the structure, two mechanisms are observed. First, for a low lithium content, a cation m