Is the protactinium(V) mono-oxo bond weaker ...
Type de document :
Pré-publication ou Document de travail
Titre :
Is the protactinium(V) mono-oxo bond weaker than what we thought?
Auteur(s) :
Shaaban, Tamara [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Oher, Hanna [Auteur]
Laboratoire de Physique des 2 Infinis Irène Joliot-Curie [IJCLab]
Aupiais, Jean [Auteur]
CEA/DAM [Arpajon] [CEA/DAM]
Champion, Julie [Auteur]
Laboratoire de physique subatomique et des technologies associées [SUBATECH]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Naour, Claire Le [Auteur]
Laboratoire de Physique des 2 Infinis Irène Joliot-Curie [IJCLab]
Maloubier, Melody [Auteur]
Laboratoire de Physique des 2 Infinis Irène Joliot-Curie [IJCLab]
Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Renault, Eric [Auteur]
Laboratoire d'Informatique Gaspard-Monge [LIGM]
Rocquefelte, Xavier [Auteur]
Institut des Sciences Chimiques de Rennes [ISCR]
Siberchicot, Bruno [Auteur]
DAM Île-de-France [DAM/DIF]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Maurice, Rémi [Auteur correspondant]
Institut des Sciences Chimiques de Rennes [ISCR]
Physico-Chimie Moléculaire Théorique [PCMT]
Oher, Hanna [Auteur]
Laboratoire de Physique des 2 Infinis Irène Joliot-Curie [IJCLab]
Aupiais, Jean [Auteur]
CEA/DAM [Arpajon] [CEA/DAM]
Champion, Julie [Auteur]
Laboratoire de physique subatomique et des technologies associées [SUBATECH]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Naour, Claire Le [Auteur]
Laboratoire de Physique des 2 Infinis Irène Joliot-Curie [IJCLab]
Maloubier, Melody [Auteur]
Laboratoire de Physique des 2 Infinis Irène Joliot-Curie [IJCLab]
Réal, Florent [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Renault, Eric [Auteur]
Laboratoire d'Informatique Gaspard-Monge [LIGM]
Rocquefelte, Xavier [Auteur]
Institut des Sciences Chimiques de Rennes [ISCR]
Siberchicot, Bruno [Auteur]
DAM Île-de-France [DAM/DIF]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Maurice, Rémi [Auteur correspondant]
Institut des Sciences Chimiques de Rennes [ISCR]
Date de publication :
2024
Mot(s)-clé(s) en anglais :
Chemical Physics (physics.chem-ph)
FOS: Physical sciences
FOS: Physical sciences
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
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 ...
Lire la suite >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-O<sub>oxo</sub> bond of interest is more sensitive to complexation than the supposedly analogous U-O<sub>yl</sub> ones, not only in terms of bond distance but also of finer bond descriptors associated with the effective bond multiplicity.Lire moins >
Lire la suite >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-O<sub>oxo</sub> bond of interest is more sensitive to complexation than the supposedly analogous U-O<sub>yl</sub> ones, not only in terms of bond distance but also of finer bond descriptors associated with the effective bond multiplicity.Lire moins >
Langue :
Anglais
Projet ANR :
Source :
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