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
1. [1]
  
  (1) Morss, L. R.; Edelstein, N. M.; Fuger, J.; Katz, J. J. The Chemistry of the Actinide and Transactinide Elements, 3rd ed.; Springer: Dordrecht, The Netherlands, 2008.
2. [2]
  (2) Streitwieser, A., Jr.; Mueller-Westerhoff, U. J. Am. Chem. Soc. 1968, 90, 7364.
3. [3]
  (3) Chang, A. H. H.; Pitzer, R. M. J. Am. Chem. Soc. 1989, 111, 2500. doi: 10.1021/ja00189a022
4. [4]
  (4) Li, J.; Bursten, B. E. J. Am. Chem. Soc. 1998, 120, 11456. doi: 10.1021/ja9821145
5. [5]
  (5) Seyferth, D. Organometallics 2004, 23, 3562. doi: 10.1021/om0400705
6. [6]
  (6) Gagliardi, L.; Roos, B. O. Nature 2005, 433, 848. doi: 10.1038/nature03249
7. [7]
  (7) Roos, B. O.; Malmqvist, P.; Gagliardi, L. J. Am. Chem. Soc. 2006, 128, 17000. doi: 10.1021/ja066615z
8. [8]
  (8) Gagliardia, L.; Roos, B. O. Chem. Soc. Rev. 2007, 36, 893. doi: 10.1039/b601115m
9. [9]
  (9) Wu, X.; Lu, X. J. Am. Chem. Soc. 2007, 129, 2171. doi: 10.1021/ja067281g
10. [10]
  (10) Infante, I.; Gagliardi, L.; Scuseria, G. E. J. Am. Chem. Soc. 2008, 130, 7459. doi: 10.1021/ja800847j
11. [11]
  (11) Hu, H. S.; Qiu, Y. H.; Xiong, X. G.; Schwarz, W. H. E.; Li, J. Chem. Sci. 2012, 3, 2786. doi: 10.1039/c2sc20329d
12. [12]
  (12) Haschke, J. M.; Stakebake, J. L. The Chemistry of the Actinide and Transactinide Elements, Vol. 5; Morss, L. R., Edelstein, N. M., Fuger, N. M., Katz, J. J. Eds.; Springer: Dordrecht, 2008; pp 3199-3272.
13. [13]
  (13) Choppin, G. R.; Jensen, M. P. The Chemistry of the Actinide and Transactinide Elements, Vol. 4; Morss, L. R., Edelstein, N. M., Fuger, N. M., Katz, J. J. Eds.; Springer: Dordrecht, 2008; pp 2524-2621.
14. [14]
  (14) Choppin, G. R. J. Radioanal. Nucl. Chem. 2007, 273, 695. doi: 10.1007/s10967-007-0933-3
15. [15]
  (15) Colmenares, C. A. Prog. Solid State Chem. 1984, 15, 257. doi: 10.1016/0079-6786(84)90003-7
16. [16]
  (16) Barnea, E.; Eisen, M. S. Coord. Chem. Rev. 2006, 250, 855. doi: 10.1016/j.ccr.2005.12.007
17. [17]
  (17) de Almeida, K. J.; Cesar, A. Organometallics 2006, 25, 3407. doi: 10.1021/om060112k
18. [18]
  (18) Stubbert, B. D.; Marks, T. J. J. Am. Chem. Soc. 2007, 129, 4253. doi: 10.1021/ja0665444
19. [19]
  (19) Field, R.W. Ber. Bunsen-Ges. Phys. Chem. 1982, 86, 771. doi: 10.1002/bbpc.19820860903
20. [20]
  (20) Demtroder, W. Laser Spectroscopy: Basic Concepts and Instrumentation, 3rd ed.; Springer-Verlag: Berlin, Heidelberg, New York, 2003.
21. [21]
  (21) Schlag, E.W. ZEKE Spectroscopy; Cambridge University Press: Cambridge, UK, 1998.
22. [22]
  (22) Softley, T. P. Int. Rev. Phys. Chem. 2004, 23, 1. doi: 10.1080/01442350310001652940
23. [23]
  (23) Heaven, M. C. Phys. Chem. Chem. Phys. 2006, 8, 4497. doi: 10.1039/b607486c
24. [24]
  (24) Schreckenbach, G.; Hay, P. J.; Martin, R. L. J. Comput. Chem. 1999, 20, 70.
25. [25]
  (25) Kaltsoyannis, N. Chem. Soc. Rev. 2003, 32, 9. doi: 10.1039/b204253n
26. [26]
  (26) Kaltsoyannis, N.; Hay, P. J.; Li, J.; Blaudeau, J. P.; Bursten, B. E. The Chemistry of The Actinide and Transactinide Elements, Vol. 3; Morss, L. R., Edelstein, N. M., Fuger, N. M., Katz, J. J. Eds.; Springer: Dordrecht, The Netherlands, 2008; pp 1893- 2012.
27. [27]
  (27) Schreckenbach, G.; Shamov, G. A. Accoutns Chem. Res. 2010, 43, 19. doi: 10.1021/ar800271r
28. [28]
  (28) Buehl, M.; Wipff, G. ChemPhysChem 2011, 12, 3095. doi: 10.1002/cphc.201100458
29. [29]
  (29) Lan, J. H.; Shi, W. Q.; Yuan, L. Y.; Li, J.; Zhao, Y. L.; Chai, Z. F. Coord. Chem. Rev. 2012, 256, 1406. doi: 10.1016/j.ccr.2012.04.002
30. [30]
  (30) D'Angelo, P.; Spezia, R. Chem. -Eur. J. 2012, 18, 11162. doi: 10.1002/chem.v18.36
31. [31]
  (31) Wang, D.; van Gunsteren, W. F.; Chai, Z. Chem. Soc. Rev. 2012, 41, 5836. doi: 10.1039/c2cs15354h
32. [32]
  (32) Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2009, 11, 10757. doi: 10.1039/b907148b
33. [33]
  (33) Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
34. [34]
  (34) Dreizler, R. M.; Gross, E. K. U. Density Functional Theory: An Approach to the Quantum Many-Body Problem; Springer-Verlag: Berlin, Heidelberg, 1990.
35. [35]
  (35) Chai, J. D.; Head- rdon, M. J. Chem. Phys. 2008, 128, 084106. doi: 10.1063/1.2834918
36. [36]
  (36) Yanagisawa, S.; Tsuneda, T.; Hirao, K. J. Chem. Phys. 2000, 112, 545. doi: 10.1063/1.480546
37. [37]
  (37) Barden, C. J.; Rienstra-Kiracofe, J. C.; Schaefer, H. F., III. J. Chem. Phys. 2000, 113, 690. doi: 10.1063/1.481916
38. [38]
  (38) Gutsev, G. L.; Bauschlicher, C.W., Jr. J. Phys. Chem. A 2003, 107, 4755. doi: 10.1021/jp030146v
39. [39]
  (39) Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 11127. doi: 10.1021/jp0539223
40. [40]
  (40) Yang, K.; Zheng, J.; Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2010, 132, 164117. doi: 10.1063/1.3382342
41. [41]
  (41) Averkiev, B. B.; Mantina, M.; Valero, R.; Infante, I.; Kovacs, A.; Truhlar, D. G.; Gagliardi, L. Theor. Chem. Acc. 2011, 129, 657. doi: 10.1007/s00214-011-0913-0
42. [42]
  (42) erigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, 13, 6670. doi: 10.1039/c0cp02984j
43. [43]
  (43) Tecmer, P.; mes, A. S. P.; Ekstroem, U.; Visscher, L. Phys. Chem. Chem. Phys. 2011, 13, 6249. doi: 10.1039/c0cp02534h
44. [44]
  (44) Antunes, M. A.; Ferrence, G. M.; Domin s, A.; McDonald, R.; Burns, C. J.; Takats, J.; Marques, N. Inorg. Chem. 2004, 43, 6640. doi: 10.1021/ic049204x
45. [45]
  (45) Antunes, M. A.; Domin s, .; dos Santos, I. C.; Marques, N.; Takats, J. Polyhedron 2005, 24, 3038. doi: 10.1016/j.poly.2005.06.025
46. [46]
  (46) Korobkov, I.; relsky, S.; Gambarotta, S. J. Am. Chem. Soc. 2009, 131, 10406. doi: 10.1021/ja9002525
47. [47]
  (47) Duhovi?, S.; Khan, S.; Diaconescu, P. L. Chem. Commun. 2010, 46, 3390. doi: 10.1039/b927264j
48. [48]
  (48) Matson, E. M.; Forrest, W. P.; Fanwick, P. E.; Bart, S. C. J. Am. Chem. Soc. 2011, 133, 4948. doi: 10.1021/ja110158s
49. [49]
  (49) Fox, A. R.; Bart, S. C.; Meyer, K.; Cummins, C. C. Nature 2008, 455, 341. doi: 10.1038/nature07372
50. [50]
  (50) Arnold, P. L. Chem. Commun. 2011, 47, 9005. doi: 10.1039/c1cc10834d
51. [51]
  (51) Castro-Rodriguez, I.; Meyer, K. J. Am. Chem. Soc. 2005, 127, 11242. doi: 10.1021/ja053497r
52. [52]
  (52) Lam, O. P.; Bart, S. C.; Kameo, H.; Heinemann, F.W.; Meyer, K. Chem. Commun. 2010, 46, 3137. doi: 10.1039/b927142b
53. [53]
  (53) Castro, L.; Lam, O. P.; Bart, S. C.; Meyer, K.; Maron, L. Organometallics 2010, 29, 5504. doi: 10.1021/om100479r
54. [54]
  (54) Moloy, K. G.; Marks, T. J. Inorg. Chim. Acta 1985, 110, 127. doi: 10.1016/S0020-1693(00)84568-5
55. [55]
  (55) Domin s, A.; Marcalo, J.; Marques, N.; de Matos, A. P. Polyhedron 1992, 11, 501. doi: 10.1016/S0277-5387(00)83295-7
56. [56]
  (56) Evans, W. J.; Walensky, J. R.; Ziller, J.W. Organometallics 2010, 29, 945. doi: 10.1021/om901006t
57. [57]
  (57) Evans, W. J.; Walensky, J. R.; Ziller, J.W. Inorg. Chem. 2010, 49, 1743. doi: 10.1021/ic902141f
58. [58]
  (58) Evans, W. J.; Siladke, N. A.; Ziller, J.W. C. R. Chimie 2010, 13, 775. doi: 10.1016/j.crci.2010.02.003
59. [59]
  (59) Bart, S. C.; Anthon, C.; Heinemann, F.W.; Bill, E.; Edelstein, N. M.; Meyer, K. J. Am. Chem. Soc. 2008, 130, 12536. doi: 10.1021/ja804263w
60. [60]
  (60) Mansell, S. M.; Kaltsoyannis, N.; Arnold, P. L. J. Am. Chem. Soc. 2011, 133, 9036. doi: 10.1021/ja2019492
61. [61]
  (61) Lescop, C.; Arliguie, T.; Lance, M.; Nierlich, M.; Ephritikhine, M. J. Organomet. Chem. 1999, 580, 137. doi: 10.1016/S0022-328X(98)01139-5
62. [62]
  (62) Lam, O. P.; Meyer, K. Polyhedron 2012, 32, 1. doi: 10.1016/j.poly.2011.07.015
63. [63]
  (63) Matson, E. M.; Fanwick, P. E.; Bart, S. C. Organometallics 2011, 30, 5753. doi: 10.1021/om200612h
64. [64]
  (64) Ding, W.; Fang, W.; Chai, Z.; Wang, D. J. Chem. Theory Comput. 2012, 8, 3605. doi: 10.1021/ct300075n
65. [65]
  (65) Becke, A. D. Phys. Rev. A 1988, 38, 3098. doi: 10.1103/PhysRevA.38.3098
66. [66]
  (66) Perdew, J. P. Phys. Rev. B 1986, 33, 8822. doi: 10.1103/PhysRevB.33.8822
67. [67]
  (67) Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
68. [68]
  (68) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865
69. [69]
  (69) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
70. [70]
  (70) Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158. doi: 10.1063/1.478522
71. [71]
  (71) Becke, A. D. J. Chem. Phys. 1993, 98, 1372. doi: 10.1063/1.464304
72. [72]
  (72) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. doi: 10.1103/PhysRevB.37.785
73. [73]
  (73) Perdew, J. P. Electronic Structure of Solids '91; Ziesche, P., Eschrig, H. Eds.; Akademie Verlag, Berlin, 1991; pp 11-20.
74. [74]
  (74) Xu, X.; ddard, W. A., III. Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 2673. doi: 10.1073/pnas.0308730100
75. [75]
  (75) Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51. doi: 10.1016/j.cplett.2004.06.011
76. [76]
  (76) Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401. doi: 10.1103/PhysRevLett.91.146401
77. [77]
  (77) Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101. doi: 10.1063/1.2370993
78. [78]
  (78) Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215. doi: 10.1007/s00214-007-0310-x
79. [79]
  (79) Keim, W. Pure & Appl. Chem. 1986, 58, 825.
80. [80]
  (80) Scuseria, G. E.; Staroverov, V. N. Theory and Application of Computational Chemistry: the First 40 Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E. Eds.; Elsevier: Amsterdam, 2005; pp 669-724.
81. [81]
  (81) Paier, J.; Marsman, M.; Kresse, G. J. Chem. Phys. 2007, 127, 024103. doi: 10.1063/1.2747249
82. [82]
  (82) Ahlrichs, R.; Furche, F.; Grimme, S. Chem. Phys. Lett. 2000, 325, 317. doi: 10.1016/S0009-2614(00)00654-0
83. [83]
  (83) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. doi: 10.1139/p80-159
84. [84]
  (84) te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
85. [85]
  (85) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 09, Revision C.01; Gaussian Inc.:Wallingford, CT, 2009.
86. [86]
  (86) TURBOMOLE V6.5 2013, a Development of University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, 1989-2007. TURBOMOLE GmbH since 2007; available from http://www.turbomole.com.
87. [87]
  (87) Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200. doi: 10.1016/0009-2614(89)87234-3
88. [88]
  (88) de Jong, W. A.; Harrison, R. J.; Nichols, J. A.; Dixon, D. A. Theor. Chem. Acc. 2001, 107, 22. doi: 10.1007/s002140100293
89. [89]
  (89) Shamov, G. A.; Schreckenbach, G. J. Phys. Chem. A 2005, 109, 10961. Erratum. J. Phys. Chem. A 2006, 110, 12072. doi: 10.1021/jp053522f
90. [90]
  (90) Shamov, G. A.; Schreckenbach, G.; Vo, T. N. Chem. -Eur. J. 2007, 13, 4932.
91. [91]
  (91) Odoh, S. O.; Schreckenbach, G. J. Phys. Chem. A 2010, 114, 1957. doi: 10.1021/jp909576w
92. [92]
  (92) Odoh, S. O.; Schreckenbach, G. J. Phys. Chem. A 2011, 115, 14110. doi: 10.1021/jp207556b
93. [93]
  (93) Odoh, S. O.; Walker, S. M.; Meier, M.; Stetefeld, J.; Schreckenbach, G. Inorg. Chem. 2011, 50, 3141. doi: 10.1021/ic2001706
94. [94]
  (94) Lai, W.; Yao, J.; Shaik, S.; Chen, H. J. Chem. Theory Comput. 2012, 8, 2991. doi: 10.1021/ct3005936
95. [95]
  (95) Jakobsen, S.; Kristensen, K.; Jensen, F. J. Chem. Theory Comput. 2013, 9, 3978. doi: 10.1021/ct400452f
96. [96]
  (96) Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 5121. doi: 10.1021/jp060231d
97. [97]
  (97) Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 13126. doi: 10.1021/jp066479k
98. [98]
  (98) Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104. doi: 10.1063/1.3382344
99. [99]
  (99) Vanquickenborne, L. G.; Verhulst, J.; Coussens, B.; Hendrickx, M.; Pierloot, K. J. Mol. Struct. -Theochem 1987, 153, 227. doi: 10.1016/0166-1280(87)80006-4
100. [100]
  (100) Banik, N. L.; Schimmelpfennig, B.; Marquardt, C. M.; Brendebach, B.; Geist, A.; Denecke, M. A. Dalton Trans. 2010, 39, 5117. doi: 10.1039/b927016g
101. [101]
  (101) Iché-Tarrat, N.; Marsden, C. J. J. Phys. Chem. A 2008, 112, 7632. doi: 10.1021/jp801124u
102. [102]
  (102) Migdalek, J.; Baylis, W. E. Can. J. Phys. 1982, 60, 1317. doi: 10.1139/p82-178
103. [103]
  (103) Müller, W.; Flesch, J.; Meyer, W. J. Chem. Phys. 1984, 80, 3297. doi: 10.1063/1.447083
104. [104]
  (104) Foucrault, M.; Millie, P.; Daudey, J. P. J. Chem. Phys. 1992, 96, 1257.
105. [105]
  (105) Moritz, A.; Cao, X.; Dolg, M. Theor. Chem. Acc. 2007, 117, 473. doi: 10.1007/s00214-006-0180-7
106. [106]
  (106) Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1994, 100, 7535. doi: 10.1063/1.466847
107. [107]
  (107) Cao, X.; Dolg, M.; Stoll, H. J. Chem. Phys. 2003, 118, 487. doi: 10.1063/1.1521431
108. [108]
  (108) Cao, X.; Dolg, M. J. Molec. Struct. -Theochem 2004, 673, 203. doi: 10.1016/j.theochem.2003.12.015
109. [109]
  (109) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257. doi: 10.1063/1.1677527
110. [110]
  (110) Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; rdon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654. doi: 10.1063/1.444267
111. [111]
  (111) Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571. doi: 10.1063/1.463096
112. [112]
  (112) Dolg, M.; Cao, X. J. Phys. Chem. A 2009, 113, 12573. doi: 10.1021/jp9044594
113. [113]
  (113) Mayer, I. Int. J. Quantum Chem. 1984, 26, 151.
114. [114]
  (114) Pauling, L. Nature of the Chemistry Bond; Cornell University Press: Ithaca, United States, 1960; pp 88-107.
115. [115]
  (115) Lide, D. R. CRC Handbook of Chemistry and Physics, Internet Version. http://www.hbcpnetbase.com; CRC Press: Boca Raton, FL, 2005.
116. [116]
  (116) Matta, C. F.; Boyd, R. J. The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design; WILEY-VCH:Weinham, 2007.
1. [1]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
2. [2]
  Meifeng Zhu , Jin Cheng , Kai Huang , Cheng Lian , Shouhong Xu , Honglai Liu . Classical Density Functional Theory for Understanding Electrochemical Interface. University Chemistry, 2025, 40(3): 148-152. doi: 10.12461/PKU.DXHX202405166
3. [3]
  Kaifu Zhang , Shan Gao , Bin Yang . Application of Theoretical Calculation with Fun Practice in Raman Spectroscopy Experimental Teaching. University Chemistry, 2025, 40(3): 62-67. doi: 10.12461/PKU.DXHX202404045
4. [4]
  Jie ZHAO , Sen LIU , Qikang YIN , Xiaoqing LU , Zhaojie WANG . Theoretical calculation of selective adsorption and separation of CO₂ by alkali metal modified naphthalene/naphthalenediyne. Chinese Journal of Inorganic Chemistry, 2024, 40(3): 515-522. doi: 10.11862/CJIC.20230385
5. [5]
  Jie ZHAO , Huili ZHANG , Xiaoqing LU , Zhaojie WANG . Theoretical calculations of CO₂ capture and separation by functional groups modified 2D covalent organic framework. Chinese Journal of Inorganic Chemistry, 2025, 41(2): 275-283. doi: 10.11862/CJIC.20240213
6. [6]
  Weina Wang , Lixia Feng , Fengyi Liu , Wenliang Wang . Computational Chemistry Experiments in Facilitating the Study of Organic Reaction Mechanism: A Case Study of Electrophilic Addition of HCl to Asymmetric Alkenes. University Chemistry, 2025, 40(3): 206-214. doi: 10.12461/PKU.DXHX202407022
7. [7]
  Maitri Bhattacharjee , Rekha Boruah Smriti , R. N. Dutta Purkayastha , Waldemar Maniukiewicz , Shubhamoy Chowdhury , Debasish Maiti , Tamanna Akhtar . Synthesis, structural characterization, bio-activity, and density functional theory calculation on Cu(Ⅱ) complexes with hydrazone-based Schiff base ligands. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1409-1422. doi: 10.11862/CJIC.20240007
8. [8]
  Xiaochen Zhang , Fei Yu , Jie Ma . 多角度数理模拟在电容去离子中的前沿应用. Acta Physico-Chimica Sinica, 2024, 40(11): 2311026-. doi: 10.3866/PKU.WHXB202311026
9. [9]
  Hua Hou , Baoshan Wang . Course Ideology and Politics Education in Theoretical and Computational Chemistry. University Chemistry, 2024, 39(2): 307-313. doi: 10.3866/PKU.DXHX202309045
10. [10]
  Zhaoyang WANG , Chun YANG , Yaoyao Song , Na HAN , Xiaomeng LIU , Qinglun WANG . Lanthanide(Ⅲ) complexes derived from 4′-(2-pyridyl)-2, 2′∶6′, 2″-terpyridine: Crystal structures, fluorescent and magnetic properties. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1442-1451. doi: 10.11862/CJIC.20240114
11. [11]
  Hui Li , Jia Nie , Zhongyuan Lü , Hujun Qian , Youliang Zhu , Fuquan Bai , Zexing Qu , Ronglin Zhong . Developing a Lecture Mode for Theoretical and Computational Chemistry Curriculum under the “Modernization of Chinese Education” Initiative. University Chemistry, 2025, 40(3): 1-9. doi: 10.3866/PKU.DXHX202402007
12. [12]
  Hong Wu , Yuxi Wang , Hongyan Feng , Xiaokui Wang , Bangkun Jin , Xuan Lei , Qianghua Wu , Hongchun Li . Application of Computational Chemistry in the Determination of Magnetic Susceptibility of Metal Complexes. University Chemistry, 2025, 40(3): 116-123. doi: 10.12461/PKU.DXHX202405141
13. [13]
  Yiying Yang , Dongju Zhang . Elucidating the Concepts of Thermodynamic Control and Kinetic Control in Chemical Reactions through Theoretical Chemistry Calculations: A Computational Chemistry Experiment on the Diels-Alder Reaction. University Chemistry, 2024, 39(3): 327-335. doi: 10.3866/PKU.DXHX202309074
14. [14]
  Jinfeng Chu , Yicheng Wang , Ji Qi , Yulin Liu , Yan Li , Lan Jin , Lei He , Yufei Song . Comprehensive Chemical Experiment Design: Convenient Preparation and Characterization of an Oxygen-Bridged Trinuclear Iron(III) Complex. University Chemistry, 2024, 39(7): 299-306. doi: 10.3866/PKU.DXHX202310105
15. [15]
  Aidang Lu , Yunting Liu , Yanjun Jiang . Comprehensive Organic Chemistry Experiment: Synthesis and Characterization of Triazolopyrimidine Compounds. University Chemistry, 2024, 39(8): 241-246. doi: 10.3866/PKU.DXHX202401029
16. [16]
  Feng Han , Fuxian Wan , Ying Li , Congcong Zhang , Yuanhong Zhang , Chengxia Miao . Comprehensive Organic Chemistry Experiment: Phosphotungstic Acid-Catalyzed Direct Conversion of Triphenylmethanol for the Synthesis of Oxime Ethers. University Chemistry, 2025, 40(3): 342-348. doi: 10.12461/PKU.DXHX202405181
17. [17]
  Jia Yao , Xiaogang Peng . Theory of Macroscopic Molecular Systems: Theoretical Framework of the Physical Chemistry Course in the Chemistry “101 Plan”. University Chemistry, 2024, 39(10): 27-37. doi: 10.12461/PKU.DXHX202408117
18. [18]
  Fei Xie , Chengcheng Yuan , Haiyan Tan , Alireza Z. Moshfegh , Bicheng Zhu , Jiaguo Yu . d带中心调控过渡金属单原子负载COF吸附O₂的理论计算研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2407013-. doi: 10.3866/PKU.WHXB202407013
19. [19]
  Peiran ZHAO , Yuqian LIU , Cheng HE , Chunying DUAN . A functionalized Eu³⁺ metal-organic framework for selective fluorescent detection of pyrene. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 713-724. doi: 10.11862/CJIC.20230355
20. [20]
  Zhenming Xu , Yibo Wang , Zhenhui Liu , Duo Chen , Mingbo Zheng , Laifa Shen . Experimental Design of Computational Materials Science and Computational Chemistry Courses Based on the Bohrium Scientific Computing Cloud Platform. University Chemistry, 2025, 40(3): 36-41. doi: 10.12461/PKU.DXHX202403096

Get Citation

PDF

XML

Metrics

PDF Downloads(431)
Abstract views(789)
HTML views(57)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142