二价锕系配合物AnB8的理论研究

doi:10.6023/A25080276

摘要/Abstract

由于硼元素具有缺电子特性, 随尺寸变化硼团簇呈现多种多样的结构, 不同金属的掺杂能够进一步丰富硼团簇的结构和性质. 通过全局最优结构搜索和密度泛函理论(DFT)方法研究了一系列锕系金属掺杂硼团簇AnB₈ (An=Ac, Th, Am, Cm). 研究发现, 每个AnB₈团簇都具有半夹心和椅状结构两种构型, 除ThB₈外, AcB₈、AmB₈和CmB₈的半夹心结构最稳定, 而ThB₈的两种结构能量差异较小. 这些硼团簇的半夹心结构均为稳定的M^II[${B}_{8}^{2-}$]型二价锕系配合物, 而且${B}_{8}^{2-}$配体具有σ和π双重芳香性. 成键性质分析表明, 所有配合物中An—B之间存在共价相互作用, 而且ThB₈的共价相互作用更强. 所有配合物都具有较高的稳定性, 尤其是ThB₈. 这些结果表明, ${B}_{8}^{2-}$配体能够稳定二价锕系元素.

关键词: 硼团簇, 金属掺杂, 锕系元素, 密度泛函理论, 全局最优结构搜索

Due to the electron-deficient characteristics of boron, boron clusters exhibit a variety of structures with size changes, and the doping of different metal atoms can further enrich the structures and properties of boron clusters. We investigated a series of actinide metal-doped boron clusters AnB₈ (An=Ac, Th, Am, Cm) by using the global minimum structural searches and density functional theory (DFT) methods. For each isomer, different spin states were considered at the PBE0/6-311＋G*/RECP and TPSSH/6-311＋G*/RECP theoretical levels. It is found that each AnB₈ cluster possesses two configurations, half-sandwich and chair-like structures. Except for ThB₈, the half-sandwich structures of AcB₈, AmB₈ and CmB₈ are more stable, while the energy difference between the two structures of ThB₈ is small, indicating that both may coexist in experiments. The half-sandwich structures of AcB₈, ThB₈, AmB₈, and CmB₈ correspond to doublet, singlet, octet, and nonet states, respectively. ThB₈ is a closed-shell singlet system, in which the electronic configuration of the Th element may be [Rn]6d². Voronoi deformation density (VDD) and Hirshfeld charges suggest that charge flows from the actinide elements to the boron ligands. The half-sandwich structures of these boron clusters are stable M^II[${B}_{8}^{2-}$]-type divalent actinide complexes. Molecular orbital (MO) analysis shows that the An—B bonding orbitals of AcB₈ and ThB₈ mainly originate from An 6d orbitals, while those of AmB₈ and CmB₈ are primarily contributed by An 5f orbitals. Other analyses of bonding properties also indicate that there exist covalent interactions between An and B atoms in all complexes, and ThB₈has stronger covalent interactions. For these AnB₈ complexes, the ${B}_{8}^{2-}$ ligands show double aromaticity features, which have six delocalized σ electrons and six delocalized π electrons. According to dissociation energy analysis, all the AnB₈ complexes are highly stable, especially ThB₈. These results indicate that the ${B}_{8}^{2-}$ ligands are capable of stabilizing the divalent actinides.

Key words: boron clusters, metal doping, actinides, density functional theory, global minimum structural search

引用此文

张乃心, 石伟群, 王聪芝. 二价锕系配合物AnB₈的理论研究[J]. 化学学报, 2025, 83(12): 1523-1529.

Naixin Zhang, Weiqun Shi, Congzhi Wang. Theoretical Studies of Divalent Actinide Complexes AnB₈[J]. Acta Chimica Sinica, 2025, 83(12): 1523-1529.

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图/表 9

图1. 在PBE0/6-311＋G*/RECP理论水平下优化得到的AnB8结构以及相对能量(括号内为TPSSH方法计算的相对能量, kJ/mol). 粉色球体代表B原子, 蓝色球体代表Ac原子, 橙色球体代表Th原子, 绿色球体代表Am原子以及紫色球体代表Cm原子

Figure 1. The optimized geometrical structures and relative energies of AnB8 at the PBE0/6-311＋G*/RECP level of theory (The brackets represent the relative energies calculated by the TPSSH method, kJ/mol). The pink spheres represent the B atom, the blue, orange, green, and purple spheres represent the Ac, Th, Am, and Cm atoms, respectively

硼团簇	自旋态	⟨S²⟩_{计算值-理论值}	自旋密度 ρ_An	键长/nm
硼团簇	自旋态	⟨S²⟩_{计算值-理论值}	自旋密度 ρ_An	An—B₁	An—B_a
AcB₈	双重态	0.00	0.77	0.2750	0.3017
ThB₈	单重态	—	—	0.2485	0.2729
AmB₈	八重态	0.02	7.14	0.2573	0.2882
CmB₈	九重态	0.03	8.10	0.2588	0.2849

表1. 在PBE0/6-311＋G*/RECP理论水平下计算的AnB8自旋态、自旋污染计算值与理论值的差值⟨S2⟩计算值-理论值、Mulliken原子自旋密度(ρAn)以及An—B1和An—Ba键的平均键长(B1原子为中心的硼原子, 而Ba原子为硼环上的硼原子)

Table 1. Spin states, the differences between the calculated and theoretical spin contamination ⟨S2⟩计算值-理论值, Mulliken atomic spin densities (ρAn), and average An—B1 and An—Ba average bond distances (the B1 atom is the central boron atom of the boron ring, while the Ba atoms are the peripheral boron atoms of the boron ring) for AnB8 at the PBE0/6-311＋G*/RECP level of theory

硼团簇	原子电荷/a.u.		WBIs		SOMO-LUMO 能隙/eV
硼团簇	VDD	Hirshfeld	An—B₁	An—B_a	α	β
AcB₈	0.743	0.796	0.620	0.421	1.20	3.45
ThB₈	0.746	0.723	0.611	0.516	1.49	—
AmB₈	0.766	0.807	0.638	0.346	2.91	3.50
CmB₈	0.607	0.636	0.631	0.425	2.16	3.81

表2. 在PBE0/6-311＋G*/RECP理论水平下, 计算得到的AnB8体系An的电荷、An—B键的WBI以及AnB8的SOMO-LUMO能隙(eV)

Table 2. The charge analysis of An, WBIs of the An-B bonds, and the SOMO-LUMO gap (eV) of AnB8 at the PBE0/6-311＋G*/RECP level of theory

图2. 在PBE0/6-311＋G*/RECP理论水平下, AcB8、AmB8、CmB8(左)和ThB8(右)的QTAIM分析. 红点代表键临界点, 灰线代表键路径, 绿点代表环临界点

Figure 2. The QTAIM analysis of AcB8, AmB8, CmB8 (left) and ThB8 (right) at the PBE0/6-311＋G*/RECP level of theory. Red points represent bond critical points, grey lines represent bond paths, and green points represent ring critical points

硼团簇	ρ	H	∇²ρ	ELF	DI_total
AcB₈	0.03987	－0.00481	0.07581	0.24085	2.387
ThB₈	0.06165	－0.01692	0.06650	0.40489	3.628
AmB₈	0.04167	－0.00736	0.11279	0.14418	1.800
CmB₈	0.04180	－0.00726	0.11792	0.13616	2.226

表3. 在PBE0/6-311＋G*/RECP理论水平下AnB8的QTAIM分析(a.u.)

Table 3. The QTAIM analysis (a.u.) of AnB8 at the PBE0/6-311＋G*/RECP level of theory

图3. 在PBE0/6-311＋G*/RECP理论水平下计算的AmB8的分子轨道

Figure 3. MOs of AmB8 at the PBE0/6-311＋G*/RECP level of theory

图4. AmB8的AdNDP分析

Figure 4. AdNDP analysis of AmB8

反应方程	解离能
AcB₈→Ac^2＋＋${B}_{8}^{2-}$	2055.6
ThB₈→Th^2＋＋${B}_{8}^{2-}$	2384.0
AmB₈→Am^2＋＋${B}_{8}^{2-}$	1988.2
CmB₈→Cm^2＋＋${B}_{8}^{2-}$	2190.7

表4. 在PBE0/6-311＋G*/RECP理论水平下计算的AnB8的解离能(kJ/mol)

Table 4. The dissociation energy (kJ/mol) of AnB8 at the PBE0/6-311＋G*/RECP level of theory

图5. AmB8和CmB8模拟的IR图

Figure 5. The infrared spectra of AmB8 and CmB8

参考文献 61

[1]	Li W.-L.; Chen Q.; Tian W.-J.; Bai H.; Zhao Y.-F.; Hu H.-S. J. Am. Chem. Soc. 2014, 136, 12257. doi: 10.1021/ja507235s
[2]	Zhai H.-J.; Zhao Y.-F.; Li W.-L.; Chen Q.; Bai H.; Hu H.-S. Nat. Chem. 2014, 6, 727. doi: 10.1038/nchem.1999
[3]	Piazza Z.-A.; Hu H.-S.; Li W.-L.; Zhao Y.-F.; Li J.; Wang L.-S. Nat. Commun. 2014, 5, 3113. doi: 10.1038/ncomms4113
[4]	Zhai H.-J.; Alexandrova A.-N.; Birch K.-A.; Boldyrev A.-I.; Wang L.-S. Angew. Chem. Int. Ed. 2003, 42, 6004. doi: 10.1002/anie.v42:48
[5]	Oger E.; Crawford N.-R.; Kelting R.; Weis P.; Kappes M.-M.; Ahlrichs R. Angew. Chem. Int. Ed. 2007, 46, 8503. doi: 10.1002/anie.v46:44
[6]	Zhai H.-J.; Kiran B.; Li J.; Wang L.-S. Nat. Mater. 2003, 2, 827. doi: 10.1038/nmat1012
[7]	Zubarev D.-Y.; Boldyrev A.-I. J. Comput. Chem. 2007, 28, 251. pmid: 17111395
[8]	Popov I.-A.; Jian T.; Lopez G.-V.; Boldyrev A.-I.; Wang L.-S. Nat. Commun. 2015, 6, 8654. doi: 10.1038/ncomms9654 pmid: 26456760
[9]	Chen W.-J.; Ma Y.-Y.; Chen T.-T.; Ao M.-Z.; Yuan D.-F.; Chen Q. Nanoscale. 2021, 13, 3868. doi: 10.1039/D0NR09214B
[10]	Sai L.-W.; Wu X.; Gao N.; Zhao J.-J.; King R.-B. Nanoscale. 2017, 9, 13905. doi: 10.1039/C7NR02399E
[11]	Sergeeva A.-P.; Zubarev D.-Y.; Zhai H.-J.; Boldyrev A.-I.; Wang L.-S. J. Am. Chem. Soc. 2008, 130, 7244. doi: 10.1021/ja802494z pmid: 18479137
[12]	Romanescu C.; Galeev T.-R.; Li W.-L.; Boldyrev A.-I.; Wang L.-S. Angew. Chem. Int. Ed. 2011, 50, 9334. doi: 10.1002/anie.v50.40
[13]	Jiang X.-L.; Dong X.-R.; Xu C.-Q.; Li J. Phys. Chem. Chem. Phys. 2025, 27, 3773. doi: 10.1039/D4CP04358H
[14]	Jian T.; Chen X.-N.; Li S.-D.; Boldyrev A.-I.; Li J.; Wang L.-S. Chem. Soc. Rev. 2019, 48, 3550. doi: 10.1039/C9CS00233B
[15]	Li W.-L.; Chen X.; Jian T; Chen T.-T.; Li J.; Wang L.-S. Nat. Rev. Chem. 2017, 1, 0071. doi: 10.1038/s41570-017-0071
[16]	Barroso J.; Pan S.; Merino G. Chem. Soc. Rev. 2022, 51, 1098. doi: 10.1039/D1CS00747E
[17]	Hu C.; Gao S.-J.; Liu F.-L.; Zhai H.-J. Chem-Asian J. 2025, 8, e00615.
[18]	Wang L.-S. Acc. Chem. Res. 2024, 57, 2428. doi: 10.1021/acs.accounts.4c00380
[19]	Galeev T.-R.; Romanescu C.; Li W.-L.; Wang L.-S.; Boldyrev A.-I. Angew. Chem. Int. Ed. 2012, 51, 2101. doi: 10.1002/anie.201107880 pmid: 22298320
[20]	Zhai H-J; Miao C-Q; Li S-D; Wang L-S. J. Phys. Chem. A. 2010, 114, 12155. doi: 10.1021/jp108668t
[21]	Wang Y.-J.; Feng L.-Y.; Zhai H.-J. Phys. Chem. Chem. Phys. 2019, 21, 18338. doi: 10.1039/C9CP03611C
[22]	Liang W.-Y.; Das A.; Dong X.; Cui Z.-H. Phys. Chem. Chem. Phys. 2018, 20, 16202. doi: 10.1039/C8CP01376D
[23]	Gribanova T.-N.; Minyaev R.-M.; Minkin V.-I. Chem. Phys. 2019, 522, 44. doi: 10.1016/j.chemphys.2019.02.008
[24]	Li H.-R.; Zhang C.; Li S.-D. Acta Chim Sinica. 2022, 80, 888 (in Chinese). doi: 10.6023/A22030109
	(李海茹, 张层, 李思殿, 化学学报, 2022, 80, 888.) doi: 10.6023/A22030109
[25]	Chen W.-J., Zhang Y.-Y.; Li W.-L.; Choi H.-W.; Li J.; Wang L.-S. Chem. Commun. 2022, 58, 3134. doi: 10.1039/D1CC07303F
[26]	Kulichenko M.; Chen W.-J.; Choi H.-W.; Yuan D.-F.; Boldyrev A.-I.; Wang L.-S. J. Vac. Sci. Technol. A. 2022, 40, 042201. doi: 10.1116/6.0001833
[27]	Galeev T.-R.; Romanescu C.; Li W.-L.; Wang L.-S.; Boldyrev A.-I. J. Chem. Phys. 2011, 135, 104301. doi: 10.1063/1.3625959
[28]	Alexandrova A.-N.; Zhai H.-J.; Wang L.-S.; Boldyrev A.-I. Inorg. Chem. 2004, 43, 3552. pmid: 15180405
[29]	Chen W.-J.; Pozdeev A.-S.; Choi H.-W.; Boldyrev A.-I.; Yuan D.-F.; Popov I.-A. Phys. Chem. Chem. Phys. 2024, 26, 12928. doi: 10.1039/D4CP00296B
[30]	Chen W.-J.; Kulichenko M.; Choi H.-W.; Cavanagh J.; Yuan D.-F.; Boldyrev A.-I. J. Phys. Chem. A. 2021, 125, 6751. doi: 10.1021/acs.jpca.1c05846
[31]	Eulenstein A.-R.; Franzke Y.-J.; Lichtenberger N.; Wilson R.-J.; Deubner H.-L.; Kraus F. Nat. Chem. 2021, 13, 1755.
[32]	Zhang N.-X.; Wang C.-Z.; Wu Q.-Y.; Lan J.-H.; Chai Z.-F.; Shi W.-Q. Phys. Chem. Chem. Phys. 2022, 24, 5921. doi: 10.1039/D1CP05058C
[33]	Li W.-L.; Burkhardt J. Phys. Chem. Chem. Phys. 2024, 26, 16091. doi: 10.1039/D4CP01646G
[34]	Zhang N.-X.; Wu Q.-Y.; Lan J.-H.; Shi W.-Q.; Wang C.-Z. Molecules 2024, 29, 5815. doi: 10.3390/molecules29235815
[35]	Jiang W.-Y.; DeYonker N.-J.; Wilson A.-K. J. Chem. Theory. Comput. 2012, 8, 460. doi: 10.1021/ct2006852
[36]	Tekarli S.-M.; Drummond M.-L.; Williams T.-G.; Cundari T.-R.; Wilson A.-K. J. Phys. Chem. A. 2009, 113, 8607. doi: 10.1021/jp811503v pmid: 19572689
[37]	Khan S.-N.; Miliordos E. J. Phys. Chem. A. 2019, 123, 5590. doi: 10.1021/acs.jpca.9b04005
[38]	Wu Q.-Y.; Lan J.-H.; Wang C.-Z.; Cheng Z.-P.; Chai Z.-F.; Gibson J.-K. Dalton Trans. 2016, 45, 3102. doi: 10.1039/c5dt04540a pmid: 26777518
[39]	Pyykkö P. Phys. Chem. Chem. Phys. 2011, 13, 161. doi: 10.1039/c0cp01575j pmid: 20967377
[40]	Pyykkö P; Atsumi M. Chem. Eur. J. 2009, 15, 186.
[41]	Guerra C.-F.; Handgraaf J.-W.; Baerends E.-J.; Bickelhaupt F.-M. J. Comput. Chem. 2004, 25, 189. doi: 10.1002/jcc.v25:2
[42]	Hirshfeld F.-L. Theor. Chim. Acta. 1977, 44, 129. doi: 10.1007/BF00549096
[43]	Bader R.-F. Atoms in molecules: a quantum theory. Clarendon Press; Oxford; New York; 1990.
[44]	Becke A.-D.; Edgecombe K.-E. J. Chem. Phys. 1990, 92, 5397. doi: 10.1063/1.458517
[45]	Zubarev D.-Y.; Boldyrev A.-I. Phys. Chem. Chem. Phys. 2008, 10, 5207. doi: 10.1039/b804083d pmid: 18728862
[46]	Wang Y.-C.; Lv J.-A.; Zhu L.; Ma Y.-M. Phys. Rev. B 2010, 82, 094116. doi: 10.1103/PhysRevB.82.094116
[47]	Wang Y.-C.; Lv J.; Zhu L.; Ma Y.-M. Comput. Phys. Commun. 2012, 183, 2063. doi: 10.1016/j.cpc.2012.05.008
[48]	Lv J.; Wang Y.-C.; Zhu L.; Ma Y.-M. J. Chem. Phys. 2012, 137, 084104. doi: 10.1063/1.4746757
[49]	Wang Y.; Miao M.; Lv J.; Zhu L.; Yin K.; Liu H. J. Chem. Phys. 2012, 137, 224108. doi: 10.1063/1.4769731
[50]	Kresse G.; Hafner J. Phys. Rev. B 1993, 48, 13115. doi: 10.1103/physrevb.48.13115 pmid: 10007687
[51]	Kresse G.; Furthmuller J. Phys. Rev. B 1996, 54, 11169. doi: 10.1103/physrevb.54.11169 pmid: 9984901
[52]	Wang C.-Z.; Bo T.; Lan J.-H.; Wu Q.-Y.; Chai Z.-F.; Gibson J.-K. Chem. Commun. 2018, 54, 2248. doi: 10.1039/C7CC09837E
[53]	Li F.-Y.; Jin P.; Jiang D.-E.; Wang L.; Zhang S.-B.; Zhao J.-J. J. Chem. Phys. 2012, 136, 074302. doi: 10.1063/1.3682776
[54]	Yan L.-J. Inorg. Chem. 2022, 61, 10652. doi: 10.1021/acs.inorgchem.2c00624
[55]	Zhang N.-X.; Wang C.-Z.; Zhao Y.-B.; Shi W.-Q. J. Radioanal. Nucl. Chem. 2022, 44, 549 (in Chinese).
	(张乃心, 王聪芝, 赵玉宝, 石伟群, 核化学与放射化学, 2022, 44, 549.) doi: 10.7538/hhx.2022.YX.2021037
[56]	Zhang N.-X.; Wang C.-Z.; Shi W.-Q. J. Radioanal. Nucl. Chem. 2023, 45, 160 (in Chinese).
	(张乃心, 王聪芝, 石伟群, 核化学与放射化学, 2023, 45, 160.) doi: 10.7538/hhx.2022.YX.2021114
[57]	Burkhardt J.; Chen T.-T.; Chen W.-J.; Yuan D.-F.; Li W.-L.; Wang L.-S. Inorg. Chem. 2024, 63, 17215. doi: 10.1021/acs.inorgchem.4c02950 pmid: 39231309
[58]	Burkhardt J.; Li W.-L. Inorg. Chem. 2024, 63, 18313. doi: 10.1021/acs.inorgchem.4c03446 pmid: 39285662
[59]	Frisch M.-T.; Schlegel H.; Scuseria G.; Robb M.; Cheeseman J.; Scalmani G.; Barone V.; Petersson G.; Nakatsuji H.; Li X.; Caricato M.; Marenich A. V.; Bloino J.; Janesko B. G.; Gomperts R.; Mennucci B.; Hratchian H. P.; Ortiz J. V.; Izmaylov A. F.; Sonnenberg J. L.; Williams-Young D.; Ding F.; Lipparini F.; Egidi F.; Goings J.; Peng B.; Petrone A.; Henderson T.; Ranasinghe D.; Zakrzewski V. G.; Gao J.; Rega N.; Zheng G.; Liang W.; Hada M.; Ehara M.; Toyota K.; Fukuda R.; Hasegawa J.; Ishida M.; Nakajima T.; Honda Y.; Kitao O.; Nakai H.; Vreven T.; Throssell K.; Montgomery J. A., Jr.; Peralta J. E.; Ogliaro F.; Bearpark M.; Heyd J. J.; Brothers E. N.; Kudin K. N.; Staroverov V. N.; Kobayashi R.; Normand J.; Raghavachari K.; Rendell A.; Burant J. C.; Iyengar S. S.; Tomasi J.; Cossi M.; Millam J. M.; Klene M.; Adamo C.; Cammi R.; Ochterski J. W.; Martin R. L.; Morokuma K.; Farkas O.; Foresman J. B.; Fox D. J. Gaussian 16, Rev. B.01. Wallingford, CT: Gaussian Ict; 2016.
[60]	Lu T.; Chen F.-W. J. Comput. Chem. 2012, 33, 580. doi: 10.1002/jcc.v33.5
[61]	Lu T. J. Chem. Phys. 2024, 161, 082503. doi: 10.1063/5.0216272

二价锕系配合物AnB₈的理论研究

Theoretical Studies of Divalent Actinide Complexes AnB₈

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