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- W3212917821 abstract "A comprehensive ab initio study of periodic actinide-ligand bonding trends for trivalent actinides is performed. Relativistic density functional theory (DFT) and complete active-space (CAS) self-consistent field wavefunction calculations are used to dissect the chemical bonding in the [AnCl6]3-, [An(CN)6]3-, [An(NCS)6]3-, [An(S2PMe2)3], [An(DPA)3]3-, and [An(HOPO)]- series of actinide (An = U-Es) complexes. Except for some differences for the early actinide complexes with DPA, bond orders and excess 5f-shell populations from donation bonding show qualitatively similar trends in 5f n active-space CAS vs DFT calculations. The influence of spin-orbit coupling on donation bonding is small for the tested systems. Along the actinide series, chemically soft vs chemically harder ligands exhibit clear differences in bonding trends. There are pronounced changes in the 5f populations when moving from Pu to Am or Cm, which correlate with previously noted breaks in chemical trends. Bonding involving 5f becomes very weak beyond Cm/Bk. We propose that Cm(III) is a borderline case among the trivalent actinides that can be meaningfully considered to be involved in ground-state 5f covalent bonding." @default.
- W3212917821 created "2021-11-22" @default.
- W3212917821 creator A5007821807 @default.
- W3212917821 creator A5013055292 @default.
- W3212917821 creator A5013860305 @default.
- W3212917821 creator A5054507675 @default.
- W3212917821 date "2021-11-06" @default.
- W3212917821 modified "2023-10-18" @default.
- W3212917821 title "Covalency of Trivalent Actinide Ions with Different Donor Ligands: Do Density Functional and Multiconfigurational Wavefunction Calculations Corroborate the Observed “Breaks”?" @default.
- W3212917821 cites W1575543655 @default.
- W3212917821 cites W1750711274 @default.
- W3212917821 cites W1956468251 @default.
- W3212917821 cites W1964517560 @default.
- W3212917821 cites W1966150795 @default.
- W3212917821 cites W1966909878 @default.
- W3212917821 cites W1967236984 @default.
- W3212917821 cites W1971178956 @default.
- W3212917821 cites W1972282821 @default.
- W3212917821 cites W1979617332 @default.
- W3212917821 cites W1982356449 @default.
- W3212917821 cites W1984217619 @default.
- W3212917821 cites W1988091937 @default.
- W3212917821 cites W1989127076 @default.
- W3212917821 cites W1992963463 @default.
- W3212917821 cites W1994136125 @default.
- W3212917821 cites W1995464323 @default.
- W3212917821 cites W1997041494 @default.
- W3212917821 cites W1997808756 @default.
- W3212917821 cites W2004226047 @default.
- W3212917821 cites W2008423326 @default.
- W3212917821 cites W2008930688 @default.
- W3212917821 cites W2011796203 @default.
- W3212917821 cites W2014894160 @default.
- W3212917821 cites W2021111907 @default.
- W3212917821 cites W2023136804 @default.
- W3212917821 cites W2023271753 @default.
- W3212917821 cites W2023390323 @default.
- W3212917821 cites W2024234233 @default.
- W3212917821 cites W2024641546 @default.
- W3212917821 cites W2028054907 @default.
- W3212917821 cites W2028056984 @default.
- W3212917821 cites W2030687437 @default.
- W3212917821 cites W2033043499 @default.
- W3212917821 cites W2033499780 @default.
- W3212917821 cites W2034516396 @default.
- W3212917821 cites W2036542655 @default.
- W3212917821 cites W2036873101 @default.
- W3212917821 cites W2042944554 @default.
- W3212917821 cites W2051921500 @default.
- W3212917821 cites W2052312990 @default.
- W3212917821 cites W2053337631 @default.
- W3212917821 cites W2054494321 @default.
- W3212917821 cites W2055563809 @default.
- W3212917821 cites W2055608747 @default.
- W3212917821 cites W2063768289 @default.
- W3212917821 cites W2068133269 @default.
- W3212917821 cites W2078321606 @default.
- W3212917821 cites W2086160352 @default.
- W3212917821 cites W2086957099 @default.
- W3212917821 cites W2089807649 @default.
- W3212917821 cites W2090359530 @default.
- W3212917821 cites W2092189364 @default.
- W3212917821 cites W2095374362 @default.
- W3212917821 cites W2100352694 @default.
- W3212917821 cites W2101111489 @default.
- W3212917821 cites W2101449690 @default.
- W3212917821 cites W2109426664 @default.
- W3212917821 cites W2116373706 @default.
- W3212917821 cites W2117813821 @default.
- W3212917821 cites W2119450012 @default.
- W3212917821 cites W2120440338 @default.
- W3212917821 cites W2131074866 @default.
- W3212917821 cites W2135797357 @default.
- W3212917821 cites W2137396062 @default.
- W3212917821 cites W2150431761 @default.
- W3212917821 cites W2255149036 @default.
- W3212917821 cites W2312655509 @default.
- W3212917821 cites W2314561498 @default.
- W3212917821 cites W2321285309 @default.
- W3212917821 cites W2326676616 @default.
- W3212917821 cites W2334053105 @default.
- W3212917821 cites W2334834737 @default.
- W3212917821 cites W2340273043 @default.
- W3212917821 cites W2395847434 @default.
- W3212917821 cites W2399960616 @default.
- W3212917821 cites W2401979891 @default.
- W3212917821 cites W2478219558 @default.
- W3212917821 cites W2511896585 @default.
- W3212917821 cites W2529734282 @default.
- W3212917821 cites W2531820467 @default.
- W3212917821 cites W2605560565 @default.
- W3212917821 cites W2607060903 @default.
- W3212917821 cites W2620127240 @default.
- W3212917821 cites W2625356620 @default.
- W3212917821 cites W2626461018 @default.
- W3212917821 cites W2637942284 @default.
- W3212917821 cites W2727610766 @default.
- W3212917821 cites W2734167833 @default.