Snapshot of Ho(III) aqua-tris(dibenzoylmethane) or Ho-(DBM)3.H2O derived from classical molecular dynamics (CMD) simulations (IMAGE)

Chiba University

Snapshot of Ho(III) aqua-tris(dibenzoylmethane) or Ho-(DBM)3.H2O derived from classical molecular dynamics (CMD) simulations

Caption

Ho-(DBM)3.H2O belongs to the class of seven-coordinate lanthanide complex compounds considered important for nuclear-fuel processing and magnetic resonance imaging. In this study, researchers developed new force-field parameters for elucidating the structure and dynamics of Ho-(DBM)3.H2O. CMD examinations using the developed force-field revealed that contrary to expectations, the hydrogen bond dynamics of water in the complex are quite like those in bulk water.

Credit

Takahiro Ohkubo from Chiba University

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