Abstract
Density functional theory (DFT) is a widely used computational method for predicting the physical and chemical properties of metals and organometals. As the number of electrons and orbitals in an atom increases, DFT calculations for actinide complexes become more demanding due to increased complexity. Moreover, reasonable levels of theory for calculating the structures of actinide complexes are not extensively studied. In this study, 38 calculations, based on various combinations, were performed on molecules containing two representative actinides to determine the optimal combination for predicting the geometries of actinide complexes. Among the 38 calculations, four optimal combinations were identified and compared with experimental data. The optimal combinations were applied to a more complicated and practical actinide compound, the uranyl complex (UO2(2,2′-(1E,1′E)-(2,2-dimethylpropane-1,3-dyl)bis(azanylylidene)(CH3OH)), for further confirmation. The corresponding optimal calculation combination provides a reasonable level of theory for accurately optimizing the structure of actinide complexes using DFT.
Highlights
Density functional theory (DFT) is the most widely used method for predicting the properties of molecules
DFT studies have been essential for understanding rapid reaction processes [4] and have been used to calculate the electronic structure of molecules primarily composed of organic materials or molecules containing transition metals [5,6]
The calculation methods used in this study optimized the geometries of atoms in the molecule and predicted the structure closest to that obtained from the experimental results
Summary
Density functional theory (DFT) is the most widely used method for predicting the properties of molecules. DFT studies have been essential for understanding rapid reaction processes [4] and have been used to calculate the electronic structure of molecules primarily composed of organic materials or molecules containing transition metals [5,6]. For the latter, it is not possible to include a multi-reference character in a method based on a single-configuration approach to represent an almost degenerate electron state. The actinide orbital interaction model is challenging to calculate owing to the emergence of spin-orbit coupling, many-electron counts, and 5f and 6d bonding orbitals [15]. DFT studies have been used as an effective way to analyze the spectrum and geometry of this interaction model [16]
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