Title : Effect of hydration on coordination properties of uranyl(VI) complexes. A first-principles molecular dynamics study.

Pub. Date : 2006 May 17

PMID : 16683800






2 Functional Relationships(s)
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1 According to pointwise thermodynamic integration involving constrained molecular dynamics simulations, solvation facilitates the transition of the chelating nitrate ligand to a eta1-bonding mode: the free energy of UO2(eta2-NO3)(eta1-NO3)(OH2)2 relative to the bis-chelating minimum drops from 3.9 kcal/mol in vacuo to 1.4 kcal/mol in water. uo2 secreted phosphoprotein 1 Homo sapiens
2 According to pointwise thermodynamic integration involving constrained molecular dynamics simulations, solvation facilitates the transition of the chelating nitrate ligand to a eta1-bonding mode: the free energy of UO2(eta2-NO3)(eta1-NO3)(OH2)2 relative to the bis-chelating minimum drops from 3.9 kcal/mol in vacuo to 1.4 kcal/mol in water. uo2 secreted phosphoprotein 1 Homo sapiens