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| Main Authors: | , , , , , , , , , , , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2409.01338 |
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| _version_ | 1866913535850708992 |
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| author | Shaaban, Tamara Oher, Hanna Aupiais, Jean Champion, Julie Gomes, André Severo Pereira Naour, Claire Le Maloubier, Melody Réal, Florent Renault, Eric Rocquefelte, Xavier Siberchicot, Bruno Vallet, Valérie Maurice, Rémi |
| author_facet | Shaaban, Tamara Oher, Hanna Aupiais, Jean Champion, Julie Gomes, André Severo Pereira Naour, Claire Le Maloubier, Melody Réal, Florent Renault, Eric Rocquefelte, Xavier Siberchicot, Bruno Vallet, Valérie Maurice, Rémi |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2409_01338 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Is the protactinium(V) mono-oxo bond weaker than what we thought? Shaaban, Tamara Oher, Hanna Aupiais, Jean Champion, Julie Gomes, André Severo Pereira Naour, Claire Le Maloubier, Melody Réal, Florent Renault, Eric Rocquefelte, Xavier Siberchicot, Bruno Vallet, Valérie Maurice, Rémi Chemical Physics 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. |
| title | Is the protactinium(V) mono-oxo bond weaker than what we thought? |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2409.01338 |