Number of the records: 1
Theoretical Study of the Microhydration of Mononuclear and Dinuclear Uranium(VI) Species Derived from Solvolysis of Uranyl Nitrate in Water
- 1.
SYSNO ASEP 0353057 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Theoretical Study of the Microhydration of Mononuclear and Dinuclear Uranium(VI) Species Derived from Solvolysis of Uranyl Nitrate in Water Author(s) Ončák, Milan (UFCH-W) ORCID, RID
Schröder, Detlef (UOCHB-X)
Slavíček, Petr (UFCH-W) RIDSource Title Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651
Roč. 31, č. 12 (2010), s. 2294-2306Number of pages 13 s. Language eng - English Country US - United States Keywords density functional thoery ; ion association ; metal hydration Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/08/1487 GA ČR - Czech Science Foundation (CSF) GA203/09/0422 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40400503 - UFCH-W (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000280118400008 DOI 10.1002/jcc.21521 Annotation The structures and energetics of mononuclear and dinuclear uranium species formed upon speciation of uranyl(VI) nitrate, UO2(NO3)(2), in water are investigated by quantum chemistry using density functional theory and the wavefunction-based methods (MP2, CCSD, CCSD(T)). We provide a discussion of the basic coordination patterns of the various mono- and dinuclear uranyl compounds [(UO2)(m)(X,Y)(2m-1)(H2O)(n)](+) (m = 1, 2; n = 0-4) found in a recent mass spectrometric study (Tsierkezos et al., Inorg Chem 2009, 48, 6287). The energetics of the complexation of the uranyl dication to the counterions OH- and NO3- as well as the degradation of the dinuclear species were studied by reference to a test set of 16 representative molecules with the MP2 method and the B3LYP, M06, M06-HF, and M06-2X DFT functionals. All DFT functionals provide structures and energetics close to MP2 results, with M06 family being slightly superior to the standard B3LYP functional. Workplace J. Heyrovsky Institute of Physical Chemistry Contact Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Year of Publishing 2011
Number of the records: 1