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- W2224314919 abstract "The enthalpies of the reactions AnO2(+)→ AnO(+) + O and AnO2(+) + H2O → AnO2(H2O)(+), and those of the isomerisation of the latter to AnO(OH)2(+), have been calculated for An = Pa-Pu. The data match previous experimental and computational values very closely, and the computed enthalpy for the isomerisation of PaO2(H2O)(+) to PaO(OH)2(+), requested by the authors of Inorg. Chem., 2015, 54, 7474, is found to be 0.8 kJ mol(-1). The NPA, NBO and QTAIM approaches are used to probe covalency in the An-Oyl bond of AnO2(H2O)(+), and all metrics agree that these bonds become increasingly covalent as the 5f series is crossed, providing rationalisation for the increasingly endothermic isomerisation reactions. QTAIM analysis indicates that the An=O and An-OH bonds in the oxide hydroxide isomers also become increasingly covalent as the 5f series is crossed." @default.
- W2224314919 created "2016-06-24" @default.
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- W2224314919 date "2016-01-01" @default.
- W2224314919 modified "2023-09-26" @default.
- W2224314919 title "Covalency hinders AnO2(H2O)+ → AnO(OH)2+ isomerisation (An = Pa–Pu)" @default.
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- W2224314919 doi "https://doi.org/10.1039/c5dt04317d" @default.
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