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Molecular Dynamics Studies of the Ho(III) Aqua-tris(dibenzoylmethane) Complex: Role of Water Dynamics by Takahiro Ohkubo; Nao Komiyama; Hyuma Masu; Keiki Kishikawa; Michinari Kohri is a Chemistry article available to read on EtoBox.

What is Molecular Dynamics Studies of the Ho(III) Aqua-tris(dibenzoylmethane) Complex: Role of Water Dynamics about?

The seven-coordinate Ho(III) aqua-tris-(dibenzoylmethane)(DBM) complex, referred to as Ho-(DBM) 3 • H 2 O, was first reported in the late 1960s. It has a threefold symmetric structure, with Ho at the center of three dibenzoylmethane ligands and hydrogen-bonded water to ligands. It is considered that the hydrogen bonds between the water molecule and the ligands surrounding Ho play an important role in the formation of its symmetrical structure. In this work, we developed new force-field parameters for classical molecular dynamics (CMD) simulations to theoretically elucidate the structure and dynamics of Ho-(DBM) 3 •H 2 O. To develop the force field, structural optimization and molecular dynamics were performed on the basis of ab initio calculations using the plane-wave pseudopotential method. The force-field parameters for CMD were then optimized to reproduce the data obtained from ab initio calculations. Validation of the developed force field showed good agreement with the experimental crystalline structure and ab initio data. The vibrational properties of water in Ho-(DBM) 3 •H 2 O were investigated by comparison with bulk liquid water. The vibrational motion of water was found t

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Author

Takahiro Ohkubo; Nao Komiyama; Hyuma Masu; Keiki Kishikawa; Michinari Kohri

Publisher

American Chemical Society (ACS)

Published

2023

Language

EN

Field

Chemistry (Physical Sciences)