Počet záznamů: 1
Theoretical Study of the Microhydration of Mononuclear and Dinuclear Uranium(VI) Species Derived from Solvolysis of Uranyl Nitrate in Water
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SYSNO ASEP 0353057 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Theoretical Study of the Microhydration of Mononuclear and Dinuclear Uranium(VI) Species Derived from Solvolysis of Uranyl Nitrate in Water Tvůrce(i) Ončák, Milan (UFCH-W) ORCID, RID
Schröder, Detlef (UOCHB-X)
Slavíček, Petr (UFCH-W) RIDZdroj.dok. Journal of Computational Chemistry. - : Wiley - ISSN 0192-8651
Roč. 31, č. 12 (2010), s. 2294-2306Poč.str. 13 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova density functional thoery ; ion association ; metal hydration Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GA203/08/1487 GA ČR - Grantová agentura ČR GA203/09/0422 GA ČR - Grantová agentura ČR CEZ AV0Z40400503 - UFCH-W (2005-2011) AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000280118400008 DOI 10.1002/jcc.21521 Anotace 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. Pracoviště Ústav fyzikální chemie J.Heyrovského Kontakt Michaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196 Rok sběru 2011
Počet záznamů: 1