Citation: DING Wan-Jian, FANG Wei-Hai, CHAI Zhi-Fang, WANG Dong-Qi. Performance of Twelve Density Functional Theory Methods in the Characterization of Three Trivalent Uranium Complexes[J]. Acta Physico-Chimica Sinica, ;2015, 31(7): 1283-1301. doi: 10.3866/PKU.WHXB201504291 shu

Performance of Twelve Density Functional Theory Methods in the Characterization of Three Trivalent Uranium Complexes

1.
1 Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875, P. R. China;
2 CAS Key Laboratory of Nuclear Radiation and Nuclear Energy Techniques, Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, P. R. China;
3 School of Radiation Medicine and Interdisciplinary Sciences (RAD-X), Soochow University, Suzhou 215123, Jiangsu Province, P. R. China

Received Date: 7 January 2015
Available Online: 29 April 2015
Fund Project: 国家自然科学基金(21073013, 91026000, 91226105) (21073013, 91026000, 91226105)(Y2291810S3)资助项目 (Y2291810S3)

We report a comparative study on the characterization of three trivalent uranium complexes using 12 density functional theory (DFT) methods, i.e., BP86, PBE, B3LYP, B3PW91, BHandHLYP, PBE0, X3LYP, CAM-B3LYP, TPSS, M06L, M06, and M06-2X, representing (meta-)GGA and hybrid (meta-)GGA levels of treatment of molecular systems. The MP2 method was used in single-point calculations to provide an ab initio view of the electronic structure. Three model systems in the experimental work on the activation of CO₂ and CS₂ by a trivalent uranium complex (Tp^*)₂U-η¹-CH₂Ph (Cpd2) were used i.e., (Tp^*)₂U-η¹-CH₂Ph (Cpd2), (Tp^*)₂U-κ²- O₂CCH₂Ph (Cpd3), and (Tp^*)₂U-κ²-S₂CCH₂Ph (Cpd4) (Tp=hydrotris(3, 5-dimethylpyrazolyl)borate). The hybrid functionals, B3LYP and B3PW91, displayed od performance in view of both the geometrical and electronic structures. The MP2 method generated consistent results as DFT methods for Cpd2 and Cpd3, while provided an odd picture of the electronic structure of Cpd4 that may be due to its single determinant feature, leading to its capture of an electronic configuration of Cpd4 different from the one with the DFT methods. The use of a quasi-relativistic 5f-in-core ECP (LPP) treatment for U(III) in the thermodynamic calculations was supported by the calculations with a small-core ECP treatment (SPP) for U. Owing to increasing interests in low-valent actinide molecular systems, this work complements previous comparative studies, which mainly focus on highvalent actinide complexes, and provides timely information on the performance of 12 widely used DFT methods in studying low-valent actinide systems. It is expected to contribute to a more sensible selection of DFT methods in the study of low-valent actinide molecular systems.
- Density functional theory,
- Trivalent uranium complex,
- Computational actinide chemistry,
- QTAIM
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沈阳化工大学材料科学与工程学院沈阳 110142