Artículo
Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates
Autor/es | Morales, Noelia
Galbis Fuster, Elsa Martínez Fernández, José Manuel Rodríguez Pappalardo, Rafael Sánchez Marcos, Enrique |
Departamento | Universidad de Sevilla. Departamento de Química Orgánica y Farmacéutica Universidad de Sevilla. Departamento de Química Física |
Fecha de publicación | 2016 |
Fecha de depósito | 2024-01-30 |
Publicado en |
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Resumen | The 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 ... The 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. |
Agencias financiadoras | Junta de Andalucía Ministerio de Economía y Competitividad (MINECO). España |
Identificador del proyecto | P11-FQM7607
CTQ2011-25932 |
Cita | Morales, N., Galbis Fuster, E., Martínez Fernández, J.M., Rodríguez Pappalardo, R. y Sánchez Marcos, E. (2016). Identifying Coordination Geometries of Metal Aquaions in Water: Application to the Case of Lanthanoid and Actinoid Hydrates. Journal of Physical Chemistry Letters, 7 (21), 4275-4280. https://doi.org/10.1021/acs.jpclett.6b02067. |
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