Covalency hinders AnO2(H2O)(+)→ AnO(OH)2(+) isomerisation (An = Pa-Pu)

Dalton Transactions : an International Journal of Inorganic Chemistry
Nikolas Kaltsoyannis

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[double bond, length as m-dash]O and An-OH bonds in the oxide hydroxide isomers also become increasingly covalent as the 5f series is crossed.

References

Sep 15, 1988·Physical Review A: General Physics·A D Becke
Jul 16, 2010·Dalton Transactions : an International Journal of Inorganic Chemistry·Matthew J Tassell, Nikolas Kaltsoyannis
Sep 12, 2012·Journal of the American Chemical Society·Daniel RiosJohn K Gibson
Oct 30, 2015·The Journal of Physical Chemistry. a·Monica VasiliuDavid A Dixon

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Citations

Apr 12, 2017·Physical Chemistry Chemical Physics : PCCP·Ana F LucenaJoaquim Marçalo
May 17, 2017·Angewandte Chemie·Nikolas Kaltsoyannis
Jul 7, 2017·Nature Communications·T VitovaH Geckeis
Jul 13, 2018·Physical Chemistry Chemical Physics : PCCP·Shu-Xian HuBingyun Ao
Feb 13, 2018·Nature Communications·Richard E WilsonValérie Vallet
Oct 3, 2019·IUCrJ·Christopher G GianopoulosA Alan Pinkerton
Oct 19, 2017·Chemistry : a European Journal·Nikolas Kaltsoyannis
Jan 27, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Hong-Bo ZhaoQing-Jiang Pan
Sep 6, 2018·The Journal of Physical Chemistry Letters·Dumitru-Claudiu SergentuJochen Autschbach
Mar 2, 2018·Inorganic Chemistry·David D Schnaars, Richard E Wilson
Aug 29, 2019·ACS Omega·Shu-Xian HuBingyun Ao
Oct 29, 2020·ACS Omega·Attila Kovács

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