Tamara Shaaban, Hanna Oher, Jean Aupiais, Julie Champion, André Severo Pereira Gomes, Claire Le Naour, Melody Maloubier, Florent Réal, Eric Renault, Xavier Rocquefelte, Bruno Siberchicot, Valérie Vallet, Rémi Maurice
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Is the protactinium(V) mono-oxo bond weaker than what we thought?
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 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-Ooxo
bond of interest is more sensitive to complexation than the supposedly
analogous U-Oyl ones, not only in terms of bond distance but also of finer bond
descriptors associated with the effective bond multiplicity.