FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313339630> ?p ?o ?g. }

• W4313339630 endingPage "840" @default.
• W4313339630 startingPage "830" @default.
• W4313339630 abstract "With quantum chemical calculations at the density functional theory level, we examined the structure and the stability of diactinyl monohydroxo complexes [(AnO2)2(OH)]3+/+ in aqueous solution for An = U(VI), Np(VI), and Np(V). In particular, this study contributes to understanding the hydrolysis of Np(VI) and Np(V), which is less well characterized than for U(VI). [(UO2)2(OH)]3+ is a known hydrolysis complex of U(VI) at low pH. Although not yet found in experiments, [(NpO2)2(OH)]3+ is suggested to exist due to the similarity between Np(VI) and U(VI) complexes, while [(NpO2)2(OH)]+ is a hypothetical species thus far. Our calculations suggest that the An(VI) complexes favor the parallel orientation of actinyls, whereas for the Np(V) complex a perpendicular arrangement is stabilized by hydrogen bonds between aqua ligands and the actinyl oxygen atoms. The Np(VI) complex [(NpO2)2(OH)]3+ features a structure and stability similar to its U(VI) analogue. From calculated formation constants for An(VI) diactinyl monohydroxo complexes, we find qualitative agreement with the experiment for U(VI). Both An(VI) complexes are only slightly less stable than the separate mononuclear constituents, the actinyl aqua and the monohydroxo complex. For the Np(V) species [(NpO2)2(OH)]+, we calculated a considerably lower complexation constant than for its An(VI) analogues, but it is more stable against decay into its constituents. Thus, this complex may exist at about the pH where Np(V) hydrolysis starts at not too low Np(V) concentrations." @default.
• W4313339630 created "2023-01-06" @default.
• W4313339630 creator A5018319992 @default.
• W4313339630 creator A5027066817 @default.
• W4313339630 creator A5044086644 @default.
• W4313339630 date "2022-12-31" @default.
• W4313339630 modified "2023-10-05" @default.
• W4313339630 title "Single-Hydroxide Bridged Dimers of U and Np Actinyls: A Density Functional Study on Their Existence and Structure in Aqueous Solution" @default.
• W4313339630 cites W117131267 @default.
• W4313339630 cites W1601754108 @default.
• W4313339630 cites W1963737263 @default.
• W4313339630 cites W1965880609 @default.
• W4313339630 cites W1966947126 @default.
• W4313339630 cites W1973109196 @default.
• W4313339630 cites W1981368803 @default.
• W4313339630 cites W1992451789 @default.
• W4313339630 cites W1992879644 @default.
• W4313339630 cites W1995079704 @default.
• W4313339630 cites W1999205710 @default.
• W4313339630 cites W2000500972 @default.
• W4313339630 cites W2003684790 @default.
• W4313339630 cites W2005811159 @default.
• W4313339630 cites W2008423326 @default.
• W4313339630 cites W2016230347 @default.
• W4313339630 cites W2023271753 @default.
• W4313339630 cites W2025096333 @default.
• W4313339630 cites W2030841140 @default.
• W4313339630 cites W2030971064 @default.
• W4313339630 cites W2036431015 @default.
• W4313339630 cites W2038083805 @default.
• W4313339630 cites W2046412723 @default.
• W4313339630 cites W2048087710 @default.
• W4313339630 cites W2049074270 @default.
• W4313339630 cites W2059416418 @default.
• W4313339630 cites W2073831535 @default.
• W4313339630 cites W2078928408 @default.
• W4313339630 cites W2079473982 @default.
• W4313339630 cites W2086288648 @default.
• W4313339630 cites W2088396793 @default.
• W4313339630 cites W2092157292 @default.
• W4313339630 cites W2095474273 @default.
• W4313339630 cites W2143981217 @default.
• W4313339630 cites W2167590372 @default.
• W4313339630 cites W2301071488 @default.
• W4313339630 cites W2323064134 @default.
• W4313339630 cites W2323247770 @default.
• W4313339630 cites W2328941873 @default.
• W4313339630 cites W2329762854 @default.
• W4313339630 cites W2400083713 @default.
• W4313339630 cites W2474853405 @default.
• W4313339630 cites W2507322977 @default.
• W4313339630 cites W2755199125 @default.
• W4313339630 cites W285816040 @default.
• W4313339630 cites W2979979316 @default.
• W4313339630 cites W3017381049 @default.
• W4313339630 cites W4231716890 @default.
• W4313339630 cites W4239227123 @default.
• W4313339630 doi "https://doi.org/10.1021/acs.inorgchem.2c03437" @default.
• W4313339630 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36585929" @default.
• W4313339630 hasPublicationYear "2022" @default.
• W4313339630 type Work @default.
• W4313339630 citedByCount "0" @default.
• W4313339630 crossrefType "journal-article" @default.
• W4313339630 hasAuthorship W4313339630A5018319992 @default.
• W4313339630 hasAuthorship W4313339630A5027066817 @default.
• W4313339630 hasAuthorship W4313339630A5044086644 @default.
• W4313339630 hasConcept C112887158 @default.
• W4313339630 hasConcept C135788738 @default.
• W4313339630 hasConcept C147597530 @default.
• W4313339630 hasConcept C147789679 @default.
• W4313339630 hasConcept C152365726 @default.
• W4313339630 hasConcept C168191866 @default.
• W4313339630 hasConcept C178790620 @default.
• W4313339630 hasConcept C179104552 @default.
• W4313339630 hasConcept C184651966 @default.
• W4313339630 hasConcept C185592680 @default.
• W4313339630 hasConcept C2775896084 @default.
• W4313339630 hasConcept C32909587 @default.
• W4313339630 hasConcept C516372188 @default.
• W4313339630 hasConcept C71240020 @default.
• W4313339630 hasConcept C8010536 @default.
• W4313339630 hasConcept C94412978 @default.
• W4313339630 hasConceptScore W4313339630C112887158 @default.
• W4313339630 hasConceptScore W4313339630C135788738 @default.
• W4313339630 hasConceptScore W4313339630C147597530 @default.
• W4313339630 hasConceptScore W4313339630C147789679 @default.
• W4313339630 hasConceptScore W4313339630C152365726 @default.
• W4313339630 hasConceptScore W4313339630C168191866 @default.
• W4313339630 hasConceptScore W4313339630C178790620 @default.
• W4313339630 hasConceptScore W4313339630C179104552 @default.
• W4313339630 hasConceptScore W4313339630C184651966 @default.
• W4313339630 hasConceptScore W4313339630C185592680 @default.
• W4313339630 hasConceptScore W4313339630C2775896084 @default.
• W4313339630 hasConceptScore W4313339630C32909587 @default.
• W4313339630 hasConceptScore W4313339630C516372188 @default.
• W4313339630 hasConceptScore W4313339630C71240020 @default.
• W4313339630 hasConceptScore W4313339630C8010536 @default.
• W4313339630 hasConceptScore W4313339630C94412978 @default.

• next