Abstract:
:The aqueous solvation of Th and Np in the IV oxidation state was examined using cluster models generated by Monte Carlo simulations and density functional theory embedded within the COSMO continuum model to approximate the effect of bulk water. Our results suggest that the coordination number (CN) for both Th(IV) and NP(IV) should be 9, in accordance to some experimental and theoretical results from the literature. The structural values for average oxygen-metal distances are within 0.01 Å compared to experimental data, and also within the experimental error. The calculated ΔG Sol0 are in very good agreement with experimental reported values, with deviations at CN = 9 lower than 1% for both Th(IV) and Np(IV). The hydrolysis constants are also in very good agreement with experimental values. Finally, this [corrected] methodology has the advantage of using a GGA functional (BP86) that not only makes the calculations more affordable computationally than hybrid functional or ab initio molecular dynamics simulations (Car-Parrinello) calculations, but also opens the perspective to use resolution of identity (RI) calculations for more extended systems.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Amador DH,Sambrano JR,Gargano R,de Macedo LGdoi
10.1007/s00894-017-3252-9subject
Has Abstractpub_date
2017-03-01 00:00:00pages
69issue
3eissn
1610-2940issn
0948-5023pii
10.1007/s00894-017-3252-9journal_volume
23pub_type
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