The bond distance is the simplest and most obvious indicator of the nature of a given chemical bond. However, for rare chemistry, it may happen that it is not yet firmly established. In this communication, we will show that the formally-triple protactinium(V) mono-oxo bond is predicted to be longer than what was previously reported in the solid state and in solution, based on robust quantum mechanical calculations, supported by an extensive methodological study. Furthermore, additional calculations are used to demonstrate that the Pa-O bond of interest is more sensitive to complexation than the supposedly analogous U-O ones, not only in terms of bond distance but also of finer bond descriptors associated with the effective bond multiplicity.
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http://dx.doi.org/10.1039/d4cc04522j | DOI Listing |
Chem Commun (Camb)
December 2024
Univ Rennes, CNRS, ISCR (Institut des Sciences Chimiques de Rennes) - UMR 6226, F-35000 Rennes, France.
The bond distance is the simplest and most obvious indicator of the nature of a given chemical bond. However, for rare chemistry, it may happen that it is not yet firmly established. In this communication, we will show that the formally-triple protactinium(V) mono-oxo bond is predicted to be longer than what was previously reported in the solid state and in solution, based on robust quantum mechanical calculations, supported by an extensive methodological study.
View Article and Find Full Text PDFChemistry
March 2024
Univ. Lille, CNRS, UMR 8523 - PhLAM - Physique des Lasers Atomes et Molécules, F-59000, Lille, France.
This study explores the distinctive behavior of protactinium (Z=91) within the actinide series. In contrast to neighboring elements like uranium or plutonium, protactinium in the pentavalent state diverges by not forming the typical dioxo protactinyl moiety PaO in aqueous phase. Instead, it manifests as a monooxo PaO cation or a Pa .
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