Speciation of La(III) Chloride Complexes in Water and Acetonitrile: A Density Functional Study

Autor: Alain Chaumont, Michael Bühl, Georges Wipff, Aurélie Partouche, Nicolas Sieffert

Publikováno v: Inorganic Chemistry
Inorganic Chemistry, American Chemical Society, 2012, 51 (24), pp.13396-13407. ⟨10.1021/ic302255a⟩

Car-Parrinello molecular dynamics (CMPD) simulations and static computations are reported at the BLYP level of density functional theory (DFT) for mixed [LaCl(x)(H(2)O)(y)(MeCN)(z)](3-x) complexes in aqueous and nonaqueous solution (acetonitrile). Bo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::903e3668a254f13f4d67b574b33235e5
https://doi.org/10.1021/ic302255a