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Magnesium and calcium cation-ligand interactions within the pseudopotential approach. I. Cation-water interaction

✍ Scribed by A. Les; I. Ortega Blake


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
592 KB
Volume
16
Category
Article
ISSN
0020-7608

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Magnesium and calcium cation–ligand inte
✍ I. Ortega Blake; A. Leś 📂 Article 📅 1981 🏛 John Wiley and Sons 🌐 English ⚖ 730 KB

## Abstract We performed __ab initio__ pseudopotential and CNDO calculations on γ‐aminobutyric acid (GABA) and its Ca^2+^ and Mg^2+^ clathrates. We were particularly interested in the rotational barrier existing between two extreme conformers of GABA and its modification upon metal complexing. We f