Bonding and Magnetic Trends in the [AnIII(DPA)3]3– Series Compared to the Ln(III) and An(IV) Analogues - Archive ouverte HAL Access content directly
Journal Articles Inorganic Chemistry Year : 2023

Bonding and Magnetic Trends in the [AnIII(DPA)3]3– Series Compared to the Ln(III) and An(IV) Analogues

Abstract

The crystal field parameters are determined from first-principles calculations in the [AnIII(DPA)3]3– series, completing previous work on the [LnIII(DPA)3]3– and [AnIV(DPA)3]2– series. The crystal field strength parameter follows the Ln(III) < An(III) < An(IV) trend. The parameters deduced at the orbital level decrease along the series, while J-mixing strongly impacts the many-electron parameters, especially for the Pu(III) complex. We further compile the available data for the three series. In some aspects, An(III) complexes are closer to Ln(III) than to An(IV) complexes with regard to the geometrical structure and bonding descriptors. At the beginning of the series, up to Pu(III), there is a quantitative departure from the free ion, especially for the Pa(III) complex. The magnetic properties of the actinides keep the trends of the lanthanides; in particular, the axial magnetic susceptibility follows Bleaney’s theory qualitatively.
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hal-04300166 , version 1 (22-11-2023)

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Md. Ashraful Islam, Claude Berthon, Julie Jung, Hélène Bolvin. Bonding and Magnetic Trends in the [AnIII(DPA)3]3– Series Compared to the Ln(III) and An(IV) Analogues. Inorganic Chemistry, 2023, 62 (42), pp.17254-17264. ⟨10.1021/acs.inorgchem.3c02482⟩. ⟨hal-04300166⟩
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