Ab Initio Investigation of the Na3[Ln(ODA)3].2NaClO4.6H2O (Ln = Ce-Yb; ODA = Oxydiacetate) Series

被引：2

作者：

Connolly, Blake J. P. ^{[1
]}

Lian, James Y. J. ^{[1
]}

Bernhardt, Paul V. ^{[1
]}

Riley, Mark J. ^{[1
]}

机构：

[1] Univ Queensland, Sch Chem & Mol Biosci, Brisbane, Qld 4072, Australia

来源：

INORGANIC CHEMISTRY | 2023年 / 62卷 / 04期

关键词：

CRYSTAL-FIELD ANALYSIS; OPTICAL-ABSORPTION SPECTRA; CIRCULAR-DICHROISM SPECTRA; TRANSITION LINE STRENGTHS; RARE-EARTH CARBOXYLATES; ENERGY-LEVEL STRUCTURE; ANGULAR OVERLAP MODEL; INTENSITY PARAMETERS; MAGNETIC-PROPERTIES; CUBIC CS2NALNCL6;

D O I：

10.1021/acs.inorgchem.2c01764

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

In this work, the Na-3[Ln(ODA)(3)]& BULL;2NaClO(4)& BULL;(6)H2O (Ln = Ce-Yb; ODA = oxydiacetate) series was analyzed with the ab initio ligand field theory (AILFT) module of the ORCA computational suite. The results were discussed within the framework of the angular overlap model (AOM) and compared to literature data. We find that the structural changes observed across the series exemplifies the effects of the lanthanide contraction also manifesting in the value of the AOM parameters. It is also shown that the complete active space self-consistent field (CASSCF) methodology is sufficient to describe the ligand field interactions in mononuclear lanthanide complexes, and the effects of dynamic correlation, through n-electron valence state perturbation theory (NEVPT2), are discussed. The calculated ligand field parameters of the present work are compared to the experimentally derived values from the literature.

引用

页码：1328 / 1340

页数：13

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