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Title Solvation properties of the actinide Ion Th(IV) in DMSO and DMSO:Water mixtures through polarizable molecular dynamics
Date 11.09.2017
Number 53781
Abstract We studied the solvation of Th4+ in water, dimethyl sulfoxide (DMSO), and their equimolar mixture by using molecular dynamics based on an Amoeba-derived polarizable force field. We performed an extended structural analysis to provide a complete picture of the chemical-physical features of the interaction of Th4+ with both solvents in pure and mixed states. We present computational evidence that water and DMSO participate in the solvation of Th4+ with a slight preference for the latter.
URL http://dx.doi.org/10.1021/acs.inorgchem.7b01900
Publisher Inorganic Chemistry
Identifier 0
Citation Inorganic Chemistry 56 (2017) 11929-11937
DOI http://dx.doi.org/10.1021/acs.inorgchem.7b01900
Authors Montagna, M. ; Spezia, R. ; Bodo, E.
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