Citation: GU Jia-Fang, XU Ke, CHEN Wen-Kai. DFT Studies on Structure and Spectral Properties of Organoactinide Complexes of Cp₄An and COT₂An (Cp^-=C₅H₅^-, COT^2-=C₈H₈^2-, An=U(Ⅳ), Pu(Ⅳ))[J]. Chinese Journal of Inorganic Chemistry, ;2017, 33(9): 1579-1586. doi: 10.11862/CJIC.2017.179 shu

DFT Studies on Structure and Spectral Properties of Organoactinide Complexes of Cp₄An and COT₂An (Cp^-=C₅H₅^-, COT^2-=C₈H₈^2-, An=U(Ⅳ), Pu(Ⅳ))

GU Jia-Fang ¹ ,
XU Ke ² ,
CHEN Wen-Kai ^3,,

1.
Department of Chemical Engineering, Fuzhou University Zhicheng College, Fuzhou 350002, China
2.
Minjiang College, Fuzhou 350108, China
3.
Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Corresponding author: CHEN Wen-Kai, qc2008@fzu.edu.cn
Received Date: 21 March 2017
Revised Date: 14 June 2017

Figures(3)

Properties of Cp₄An and COT₂An (Cp^-=C₅H₅^-, COT^2-=C₈H₈^2-, An=U(Ⅳ), Pu(Ⅳ)) species both in gas phase and tetrahydrofuran (THF) solution are systematically studied by DFT (density functional theory). The solvent effect of THF is simulated by a conductor-like polarized continuum model (CPCM). Theoretical calculations show that the binding energies of the complexes are in the order of COT₂Pu>COT₂U>Cp₄Pu>Cp₄U. Solvent effects decreased binding energies of the structures. The optimized geometry structures and the IR spectra for the complexes in gas and aqueous phase are in accordance to the available experimental data very well. Detail studies on MO energy levels for Cp₄An and COT₂An with An=U(Ⅳ), Pu(Ⅳ)calculated with rsc ecp indicate that COT₂U and CP₄U favors triplets f_φ² and f_σ² configuration respectively, meanwhile, COT₂Pu and Cp₄Pu favor quintets f_σ¹f_π¹f_φ¹ and f_σ³f_δ¹ configuration respectively.
- organometallic,
- uranium,
- plutonium,
- density functional theory,
- solvent effect
1. [1]
  Clark D L, Hobart D E, Neu M P. Chem. Rev., 1995, 95(1):25-48 doi: 10.1021/cr00033a002
2. [2]
  Craw J S, Vincent M A, Hillier I H. J. Phys. Chem. A, 1995, 99:10181-10185 doi: 10.1021/j100025a019
3. [3]
  Hemmingsen L, Amara P, Ansoborlo E, et al. J. Phys. Chem. A, 2000, 104(17):4095-4101 doi: 10.1021/jp994395o
4. [4]
  Privalov T, Schimmelpfennig B, Wahlgren U, et al. J. Phys. Chem. A, 2002, 106(46):11277-11282 doi: 10.1021/jp0260402
5. [5]
  de Jong W A, Aprà E, Windus T L, et al. J. Phys. Chem. A, 2005, 109(50):11568-11577 doi: 10.1021/jp0541462
6. [6]
  Denecke M A. Coord. Chem. Rev., 2006, 250(7/8):730-754
7. [7]
  GU Jia-Fang, LU Chun-Hai, CHEN Wen-Kai, et al. Acta Phys.-Chim. Sin., 2009, 25(4):655-660
8. [8]
  GU Jia-Fang, LU Chun-Hai, CHEN Wen-Kai, et al. Acta Phys.-Chim. Sin., 2012, 28(4):792-798
9. [9]
  GU Jia-Fang, MAN Mei-Ling, LU Chun-Hai, et al. Chinese J. Inorg. Chem., 2012, 28(7):1324-1332
10. [10]
  Tatsumi K, Nakamura A. J. Organomet. Chem., 1984, 272(2):141-154 doi: 10.1016/0022-328X(84)80462-3
11. [11]
  Tatsumi K, Nakamura A. J. Am. Chem. Soc., 1987, 109(11):3195-3206 doi: 10.1021/ja00245a003
12. [12]
  Chang A H H, Pitzer R M. J. Am. Chem. Soc., 1989, 111(7):2500-2507 doi: 10.1021/ja00189a022
13. [13]
  Gourier D, Caurant D, Berthet J C, et al. Inorg. Chem., 1997, 36(25):5931-5936 doi: 10.1021/ic961496h
14. [14]
  Li J, Bruce E B. J. Am. Chem. Soc., 1997, 119:9021-9032 doi: 10.1021/ja971149m
15. [15]
  Li J, Bursten B E. J. Am. Chem. Soc., 1998, 120(44):11456-11466 doi: 10.1021/ja9821145
16. [16]
  Hager J S, Zahardis J, Pagni R M, et al. J. Chem. Phys., 2004, 120(6):2708-2718 doi: 10.1063/1.1637586
17. [17]
  BenYahia M, Belkhiri L, Boucekkine A. J. Mol. Struct., 2006, 777(1/2/3):61-73
18. [18]
  Moritz A, Dolg M. Chem. Phys., 2007, 337(1/2/3):48-54
19. [19]
  Kerridge A, Kaltsoyannis N. J. Phys. Chem. A, 2009, 113(30):8737-8745 doi: 10.1021/jp903912q
20. [20]
  Streitwieser A. J. Org. Chem., 2009, 74(12):4433-4446 doi: 10.1021/jo900497s
21. [21]
  Elkechai A, Meskaldji S, Boucekkine A, et al. J. Mol. Struct., 2010, 954(1/2/3):115-123
22. [22]
  Yahia A, Castro L, Maron L. Chem. Eur. J., 2010, 16(19):5564-5567 doi: 10.1002/chem.201000022
23. [23]
  Zhou J, Sonnenberg J L, Schlegel H B. Inorg. Chem., 2010, 49(14):6545-6551 doi: 10.1021/ic100427t
24. [24]
  Castro L, Yahia A, Maron L. C. R. Chim., 2010, 13(6/7):870-875
25. [25]
  Streitwieser A, Mueller-Westerhoff U. J. Am. Chem. Soc., 1968, 90(26):7364-7364
26. [26]
  Karraker D G, Stone J A, Jones E R, et al. J. Am. Chem. Soc., 1970, 92(16):4841-4845 doi: 10.1021/ja00719a014
27. [27]
  Streitwieser J A, Muller-Westerhoff U, Sonnichsen G, et al. J. Am. Chem. Soc., 1972, 95(26):8644-8649
28. [28]
  Fischer V E O, Hristidu Y. Z. Naturforsch., 1962, 17b:275-276
29. [29]
  Burns J H. J. Organomet. Chem., 1974, 69(2):225-233 doi: 10.1016/S0022-328X(00)90241-9
30. [30]
  Burns J H. J. Am. Chem. Soc., 1973, 95:3815-3817 doi: 10.1021/ja00792a070
31. [31]
  Kanellakopulos B, Maier R, Heuser J. J. Alloys Compd., 1991, 176(1):89-96 doi: 10.1016/0925-8388(91)90013-L
32. [32]
  Boerrigter P M, Baerends E J, Snijders J G. Chem. Phys., 1988, 122(3):357-374 doi: 10.1016/0301-0104(88)80018-1
33. [33]
  Liu W, Dolg M, Fulde P. J. Chem. Phys., 1997, 107(9):3584-3591 doi: 10.1063/1.474698
34. [34]
  Zalkin A, Raymond K N. J. Am. Chem. Soc., 1969, 91:5667-5668 doi: 10.1021/ja01048a055
35. [35]
  Avdeef A, Raymond K N, Hodgson K O, et al. Inorg. Chem., 1972, 11:1083-1088 doi: 10.1021/ic50111a034
36. [36]
  Kaltsoyannis N, Hay P J, Li J, et al. Chemistry of the Actinide and Transactinide Elements. Morss L R, Edelstein N M, Fuger J Eds., Netherlands:Springer, 2006:1893-2012
37. [37]
  Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 09, Wallingford CT:Gaussian, Inc., 2009.
38. [38]
  Becke A D. Phys. Rev. A, 1988, 38:3098-3100 doi: 10.1103/PhysRevA.38.3098
39. [39]
  Bardin N, Rubini P, Madic C. Radiochim. Acta, 1998, 83:189-194
40. [40]
  Gaussian Basis Set Order Form:http://www.emsl.pnl.gov/forms/basisform.html
41. [41]
  Hay P J. J. Chem. Phys., 1983, 79:5469-5482 doi: 10.1063/1.445665
42. [42]
  Kahn L R, Hay P J, Cowan R D. J. Chem. Phys., 1978, 68:2386-2397 doi: 10.1063/1.436009
43. [43]
  Feller D. J. Comput. Chem., 1996, 17(13):1571-1586 doi: 10.1002/(ISSN)1096-987X
44. [44]
  Hays R G, Edelstein N M. J. Am. Chem. Soc., 1972, 94(25):8688-8691 doi: 10.1021/ja00780a008
45. [45]
  Shannon R. Acta Crystallogr. Sect. A, 1976, 32(5):751-767 doi: 10.1107/S0567739476001551
46. [46]
  Berthet J C, Thuéry P, Ephritikhine M. Organometallics, 2008, 27(8):1664-1666 doi: 10.1021/om800006u
47. [47]
  Weakliem P C, Carter E A. J. Chem. Phys., 1992, 96:3240-3250 doi: 10.1063/1.461968
48. [48]
  King R B. Inorg. Chem., 1992, 31(10):1978-1980 doi: 10.1021/ic00036a052
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DFT Studies on Structure and Spectral Properties of Organoactinide Complexes of Cp4An and COT2An (Cp-=C5H5-, COT2-=C8H82-, An=U(Ⅳ), Pu(Ⅳ))

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通讯作者: 陈斌, bchen63@163.com

DFT Studies on Structure and Spectral Properties of Organoactinide Complexes of Cp₄An and COT₂An (Cp^-=C₅H₅^-, COT^2-=C₈H₈^2-, An=U(Ⅳ), Pu(Ⅳ))