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Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
journal contribution
posted on 2016-10-12, 00:00 authored by Noelia Morales, Elsa Galbis, José M. Martínez, Rafael R. Pappalardo, Enrique Sánchez MarcosThe angular distribution function
(ADF) associated with the oxygen–metal
ion-oxygen angle (OMO) of several trivalent lanthanoid and actinoid
aquaions has been used to identify the most probable coordination
geometry of these aquaions in aqueous solutions. The ADFs extracted
from the molecular dynamics trajectories have been compared with continuous
distribution functions corresponding to the geometry of a reference
polyhedron pattern. The procedure incorporates specific quantum-mechanical
information on the aquaion under study. The new method is applied
to the analysis of four M(H2O)n3+ aquaions in water,
M = Lu and Cf for n = 8, and M = La and Ac for n = 9. For those that are 8-coordinated, the square antiprism
(SA) coordination geometry is preferred. For the 9-fold coordination,
the simulation ADFs are more similar to the continuous ADF derived
from a Gyro-elongated-SA rather than to the usually proposed trigonal
tricapped prism. Advantages of these continuous distributions with
respect to the usually employed discrete distributions are emphasized
as well as further applications are suggested.
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