Molecular Dynamics of Gd(III) Complexes in Aqueous Solution by HF EPR
β Scribed by Alain Borel; Lothar Helm; Andre E. Merbach
- Publisher
- John Wiley and Sons
- Year
- 2005
- Weight
- 8 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0931-7597
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β¦ Synopsis
Abstract
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π SIMILAR VOLUMES
## Abstract Structural and dynamical properties of the Cr(III) ion in aqueous solution have been investigated using a combined __ab initio__ quantum mechanical/molecular mechanical (QM/MM) molecular dynamics simulation. The hydration structure of Cr(III) was determined in terms of radial distributi
The Gd(III) complexes of three new octadentate chelators, prepared by substitution of four, two, and one carboxylate groups of EGTA with phosphonate groups, have been investigated by 1 H and 17 O NMR relaxometric techniques in aqueous solutions. The analysis of the solvent proton relaxivity data as