采用12种密度泛函理论方法表征三种三价铀复合物

doi:10.3866/PKU.WHXB201504291

物理化学学报 >> 2015, Vol. 31 >> Issue (7): 1283-1301.doi: 10.3866/PKU.WHXB201504291

采用12种密度泛函理论方法表征三种三价铀复合物

丁万见¹, 方维海¹, 柴之芳^2,3, 王东琪²

1 北京师范大学化学学院, 理论及计算光化学教育部重点实验室, 北京100875;
2 中国科学院高能物理研究所, 中国科学院核辐射与核能技术重点实验室, 北京100049;
3 苏州大学核药物与交叉科学学院, 江苏苏州215123

收稿日期:2015-01-07 修回日期:2015-04-29 发布日期:2015-07-08
通讯作者: 丁万见, 王东琪 E-mail:dingwanjian@bnu.edu.cn;dwang@ihep.ac.cn
基金资助:
国家自然科学基金(21073013, 91026000, 91226105)和中国科学院"百人计划"(Y2291810S3)资助项目

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

DING Wan-Jian¹, FANG Wei-Hai¹, CHAI Zhi-Fang^2,3, WANG Dong-Qi²

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:2015-01-07 Revised:2015-04-29 Published:2015-07-08
Contact: DING Wan-Jian, WANG Dong-Qi E-mail:dingwanjian@bnu.edu.cn;dwang@ihep.ac.cn
Supported by:
The project was supported by the National Natural Science Foundation of China (21073013, 91026000, 91226105) and Chinese Academy of Sciences Hundred Talent Program (Y2291810S3).

摘要/Abstract

摘要：

比较了BP86、PBE、B3LYP、B3PW91、BHandHLYP、PBE0、X3LYP、CAM-B3LYP、TPSS、M06L、M06和M06-2X等12种采用了广义梯度近似(GGA、hybrid GGA、meta-GGA和hybrid meta-GGA)的密度泛函理论(DFT)方法在三个三价铀复合物表征中的应用. 研究模型采用铀复合物催化CO₂和CS₂官能团化反应中的三个中间体(Tp^*)₂U- η¹-CH₂Ph (Cpd2), (Tp^*)₂U- κ²-O₂CCH₂Ph (Cpd3) 和(Tp^*)₂U- κ²-S₂CCH₂Ph (Cpd4). 研究发现, B3LYP 和B3PW91 在几何结构和电子结构方面优于其它方法. 基于分子轨道理论的MP2 方法在Cpd2 和Cpd3 的表征中给出与DFT方法相近的结果, 而在Cpd4 的表征中表现出较大的差异. 这可能是由于同样是单参考态方法的MP2捕捉到了与DFT方法不同的电子结构. 同时, 通过对比分别采用小核赝势(5f-in-valence)和大核赝势(5f-in-core)基组处理铀原子的计算结果, 发现对测试的模型体系, 两种处理方法可获得相近的热力学能量. 与以往主要关注高价态锕系复合物的处理方法的评估工作不同, 本项工作适应逐渐增加的对低价态锕系分子体系的研究的需求, 对12 种常用的密度泛函理论方法在低价态锕系复合物研究中的应用进行了评估, 期望为处理类似体系的研究工作提供参考.

关键词: 密度泛函理论, 三价铀复合物, 锕系计算化学, QTAIM

Abstract:

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 good 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.

Key words: Density functional theory, Trivalent uranium complex, Computational actinide chemistry, QTAIM

MSC2000:

O641

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丁万见, 方维海, 柴之芳, 王东琪. 采用12种密度泛函理论方法表征三种三价铀复合物[J]. 物理化学学报, 2015, 31(7): 1283-1301.

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 Phys. -Chim. Sin., 2015, 31(7): 1283-1301.

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采用12种密度泛函理论方法表征三种三价铀复合物

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

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