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

Abstract

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

Click here to download Supporting Info material in PDF type

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.

References

(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) Streitwieser, A., Jr.; Mueller-Westerhoff, U. J. Am. Chem. Soc. 1968, 90, 7364.
(3) Chang, A. H. H.; Pitzer, R. M. J. Am. Chem. Soc. 1989, 111, 2500. doi: 10.1021/ja00189a022
(4) Li, J.; Bursten, B. E. J. Am. Chem. Soc. 1998, 120, 11456. doi: 10.1021/ja9821145
(5) Seyferth, D. Organometallics 2004, 23, 3562. doi: 10.1021/om0400705
(6) Gagliardi, L.; Roos, B. O. Nature 2005, 433, 848. doi: 10.1038/nature03249
(7) Roos, B. O.; Malmqvist, P.; Gagliardi, L. J. Am. Chem. Soc. 2006, 128, 17000. doi: 10.1021/ja066615z
(8) Gagliardia, L.; Roos, B. O. Chem. Soc. Rev. 2007, 36, 893. doi: 10.1039/b601115m
(9) Wu, X.; Lu, X. J. Am. Chem. Soc. 2007, 129, 2171. doi: 10.1021/ja067281g
(10) Infante, I.; Gagliardi, L.; Scuseria, G. E. J. Am. Chem. Soc. 2008, 130, 7459. doi: 10.1021/ja800847j
(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) 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) 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) Choppin, G. R. J. Radioanal. Nucl. Chem. 2007, 273, 695. doi: 10.1007/s10967-007-0933-3
(15) Colmenares, C. A. Prog. Solid State Chem. 1984, 15, 257. doi: 10.1016/0079-6786(84)90003-7
(16) Barnea, E.; Eisen, M. S. Coord. Chem. Rev. 2006, 250, 855. doi: 10.1016/j.ccr.2005.12.007
(17) de Almeida, K. J.; Cesar, A. Organometallics 2006, 25, 3407. doi: 10.1021/om060112k
(18) Stubbert, B. D.; Marks, T. J. J. Am. Chem. Soc. 2007, 129, 4253. doi: 10.1021/ja0665444
(19) Field, R.W. Ber. Bunsen-Ges. Phys. Chem. 1982, 86, 771. doi: 10.1002/bbpc.19820860903
(20) Demtroder, W. Laser Spectroscopy: Basic Concepts and Instrumentation, 3rd ed.; Springer-Verlag: Berlin, Heidelberg, New York, 2003.
(21) Schlag, E.W. ZEKE Spectroscopy; Cambridge University Press: Cambridge, UK, 1998.
(22) Softley, T. P. Int. Rev. Phys. Chem. 2004, 23, 1. doi: 10.1080/01442350310001652940
(23) Heaven, M. C. Phys. Chem. Chem. Phys. 2006, 8, 4497. doi: 10.1039/b607486c
(24) Schreckenbach, G.; Hay, P. J.; Martin, R. L. J. Comput. Chem. 1999, 20, 70.
(25) Kaltsoyannis, N. Chem. Soc. Rev. 2003, 32, 9. doi: 10.1039/b204253n
(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) Schreckenbach, G.; Shamov, G. A. Accoutns Chem. Res. 2010, 43, 19. doi: 10.1021/ar800271r
(28) Buehl, M.; Wipff, G. ChemPhysChem 2011, 12, 3095. doi: 10.1002/cphc.201100458
(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) D'Angelo, P.; Spezia, R. Chem. -Eur. J. 2012, 18, 11162. doi: 10.1002/chem.v18.36
(31) Wang, D.; van Gunsteren, W. F.; Chai, Z. Chem. Soc. Rev. 2012, 41, 5836. doi: 10.1039/c2cs15354h
(32) Cramer, C. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2009, 11, 10757. doi: 10.1039/b907148b
(33) Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: Oxford, 1989.
(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) Chai, J. D.; Head-Gordon, M. J. Chem. Phys. 2008, 128, 084106. doi: 10.1063/1.2834918
(36) Yanagisawa, S.; Tsuneda, T.; Hirao, K. J. Chem. Phys. 2000, 112, 545. doi: 10.1063/1.480546
(37) Barden, C. J.; Rienstra-Kiracofe, J. C.; Schaefer, H. F., III. J. Chem. Phys. 2000, 113, 690. doi: 10.1063/1.481916
(38) Gutsev, G. L.; Bauschlicher, C.W., Jr. J. Phys. Chem. A 2003, 107, 4755. doi: 10.1021/jp030146v
(39) Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 11127. doi: 10.1021/jp0539223
(40) Yang, K.; Zheng, J.; Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2010, 132, 164117. doi: 10.1063/1.3382342
(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) Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, 13, 6670. doi: 10.1039/c0cp02984j
(43) Tecmer, P.; Gomes, A. S. P.; Ekstroem, U.; Visscher, L. Phys. Chem. Chem. Phys. 2011, 13, 6249. doi: 10.1039/c0cp02534h
(44) Antunes, M. A.; Ferrence, G. M.; Domingos, A.; McDonald, R.; Burns, C. J.; Takats, J.; Marques, N. Inorg. Chem. 2004, 43, 6640. doi: 10.1021/ic049204x
(45) Antunes, M. A.; Domingos, .; dos Santos, I. C.; Marques, N.; Takats, J. Polyhedron 2005, 24, 3038. doi: 10.1016/j.poly.2005.06.025
(46) Korobkov, I.; Gorelsky, S.; Gambarotta, S. J. Am. Chem. Soc. 2009, 131, 10406. doi: 10.1021/ja9002525
(47) Duhovi?, S.; Khan, S.; Diaconescu, P. L. Chem. Commun. 2010, 46, 3390. doi: 10.1039/b927264j
(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) Fox, A. R.; Bart, S. C.; Meyer, K.; Cummins, C. C. Nature 2008, 455, 341. doi: 10.1038/nature07372
(50) Arnold, P. L. Chem. Commun. 2011, 47, 9005. doi: 10.1039/c1cc10834d
(51) Castro-Rodriguez, I.; Meyer, K. J. Am. Chem. Soc. 2005, 127, 11242. doi: 10.1021/ja053497r
(52) Lam, O. P.; Bart, S. C.; Kameo, H.; Heinemann, F.W.; Meyer, K. Chem. Commun. 2010, 46, 3137. doi: 10.1039/b927142b
(53) Castro, L.; Lam, O. P.; Bart, S. C.; Meyer, K.; Maron, L. Organometallics 2010, 29, 5504. doi: 10.1021/om100479r
(54) Moloy, K. G.; Marks, T. J. Inorg. Chim. Acta 1985, 110, 127. doi: 10.1016/S0020-1693(00)84568-5
(55) Domingos, A.; Marcalo, J.; Marques, N.; de Matos, A. P. Polyhedron 1992, 11, 501. doi: 10.1016/S0277-5387(00)83295-7
(56) Evans, W. J.; Walensky, J. R.; Ziller, J.W. Organometallics 2010, 29, 945. doi: 10.1021/om901006t
(57) Evans, W. J.; Walensky, J. R.; Ziller, J.W. Inorg. Chem. 2010, 49, 1743. doi: 10.1021/ic902141f
(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) 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) Mansell, S. M.; Kaltsoyannis, N.; Arnold, P. L. J. Am. Chem. Soc. 2011, 133, 9036. doi: 10.1021/ja2019492
(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) Lam, O. P.; Meyer, K. Polyhedron 2012, 32, 1. doi: 10.1016/j.poly.2011.07.015
(63) Matson, E. M.; Fanwick, P. E.; Bart, S. C. Organometallics 2011, 30, 5753. doi: 10.1021/om200612h
(64) Ding, W.; Fang, W.; Chai, Z.; Wang, D. J. Chem. Theory Comput. 2012, 8, 3605. doi: 10.1021/ct300075n
(65) Becke, A. D. Phys. Rev. A 1988, 38, 3098. doi: 10.1103/PhysRevA.38.3098
(66) Perdew, J. P. Phys. Rev. B 1986, 33, 8822. doi: 10.1103/PhysRevB.33.8822
(67) Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
(68) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. doi: 10.1103/PhysRevLett.77.3865
(69) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
(70) Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158. doi: 10.1063/1.478522
(71) Becke, A. D. J. Chem. Phys. 1993, 98, 1372. doi: 10.1063/1.464304
(72) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785. doi: 10.1103/PhysRevB.37.785
(73) Perdew, J. P. Electronic Structure of Solids '91; Ziesche, P., Eschrig, H. Eds.; Akademie Verlag, Berlin, 1991; pp 11-20.
(74) Xu, X.; Goddard, W. A., III. Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 2673. doi: 10.1073/pnas.0308730100
(75) Yanai, T.; Tew, D. P.; Handy, N. C. Chem. Phys. Lett. 2004, 393, 51. doi: 10.1016/j.cplett.2004.06.011
(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) Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101. doi: 10.1063/1.2370993
(78) Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215. doi: 10.1007/s00214-007-0310-x
(79) Keim, W. Pure & Appl. Chem. 1986, 58, 825.
(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) Paier, J.; Marsman, M.; Kresse, G. J. Chem. Phys. 2007, 127, 024103. doi: 10.1063/1.2747249
(82) Ahlrichs, R.; Furche, F.; Grimme, S. Chem. Phys. Lett. 2000, 325, 317. doi: 10.1016/S0009-2614(00)00654-0
(83) Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200. doi: 10.1139/p80-159
(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) Frisch, M. J.; Trucks, G.W.; Schlegel, H. B.; et al. Gaussian 09, Revision C.01; Gaussian Inc.:Wallingford, CT, 2009.
(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) Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200. doi: 10.1016/0009-2614(89)87234-3
(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) 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) Shamov, G. A.; Schreckenbach, G.; Vo, T. N. Chem. -Eur. J. 2007, 13, 4932.
(91) Odoh, S. O.; Schreckenbach, G. J. Phys. Chem. A 2010, 114, 1957. doi: 10.1021/jp909576w
(92) Odoh, S. O.; Schreckenbach, G. J. Phys. Chem. A 2011, 115, 14110. doi: 10.1021/jp207556b
(93) Odoh, S. O.; Walker, S. M.; Meier, M.; Stetefeld, J.; Schreckenbach, G. Inorg. Chem. 2011, 50, 3141. doi: 10.1021/ic2001706
(94) Lai, W.; Yao, J.; Shaik, S.; Chen, H. J. Chem. Theory Comput. 2012, 8, 2991. doi: 10.1021/ct3005936
(95) Jakobsen, S.; Kristensen, K.; Jensen, F. J. Chem. Theory Comput. 2013, 9, 3978. doi: 10.1021/ct400452f
(96) Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 5121. doi: 10.1021/jp060231d
(97) Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 13126. doi: 10.1021/jp066479k
(98) Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104. doi: 10.1063/1.3382344
(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) 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) Iché-Tarrat, N.; Marsden, C. J. J. Phys. Chem. A 2008, 112, 7632. doi: 10.1021/jp801124u
(102) Migdalek, J.; Baylis, W. E. Can. J. Phys. 1982, 60, 1317. doi: 10.1139/p82-178
(103) Müller, W.; Flesch, J.; Meyer, W. J. Chem. Phys. 1984, 80, 3297. doi: 10.1063/1.447083
(104) Foucrault, M.; Millie, P.; Daudey, J. P. J. Chem. Phys. 1992, 96, 1257.
(105) Moritz, A.; Cao, X.; Dolg, M. Theor. Chem. Acc. 2007, 117, 473. doi: 10.1007/s00214-006-0180-7
(106) Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1994, 100, 7535. doi: 10.1063/1.466847
(107) Cao, X.; Dolg, M.; Stoll, H. J. Chem. Phys. 2003, 118, 487. doi: 10.1063/1.1521431
(108) Cao, X.; Dolg, M. J. Molec. Struct. -Theochem 2004, 673, 203. doi: 10.1016/j.theochem.2003.12.015
(109) Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257. doi: 10.1063/1.1677527
(110) Francl, M. M.; Pietro, W. J.; Hehre, W. J.; Binkley, J. S.; Gordon, M. S.; DeFrees, D. J.; Pople, J. A. J. Chem. Phys. 1982, 77, 3654. doi: 10.1063/1.444267
(111) Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571. doi: 10.1063/1.463096
(112) Dolg, M.; Cao, X. J. Phys. Chem. A 2009, 113, 12573. doi: 10.1021/jp9044594
(113) Mayer, I. Int. J. Quantum Chem. 1984, 26, 151.
(114) Pauling, L. Nature of the Chemistry Bond; Cornell University Press: Ithaca, United States, 1960; pp 88-107.
(115) Lide, D. R. CRC Handbook of Chemistry and Physics, Internet Version. http://www.hbcpnetbase.com; CRC Press: Boca Raton, FL, 2005.
(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]	Xingang Fei, Haiyan Tan, Bei Cheng, Bicheng Zhu, Liuyang Zhang. 2D/2D Black Phosphorus/g-C₃N₄ S-Scheme Heterojunction Photocatalysts for CO₂ Reduction Investigated using DFT Calculations [J]. Acta Phys. -Chim. Sin., 2021, 37(6): 2010027-0.
[2]	Yunfei Wang, Jianhua Liu, Mei Yu, Jinyan Zhong, Qisen Zhou, Junming Qiu, Xiaoliang Zhang. SnO₂ Surface Halogenation to Improve Photovoltaic Performance of Perovskite Solar Cells [J]. Acta Phys. -Chim. Sin., 2021, 37(3): 2006030-0.
[3]	Xuezhu Xiao, Xiaofang Cao, Dongbo Zhao, Chunying Rong, Shubin Liu. Quantification of Molecular Basicity for Amines: a Combined Conceptual Density Functional Theory and Information-Theoretic Approach Study [J]. Acta Physico-Chimica Sinica, 2020, 36(11): 1906034-0.
[4]	Zhichao Huang,Yazhong Dai,Xiaojie Wen,Dan Liu,Yuxuan Lin,Zhen Xu,Jian Pei,Kai Wu. Conformational Switching of Verdazyl Radicals on Au(111) [J]. Acta Physico-Chimica Sinica, 2020, 36(1): 1907043-0.
[5]	Dan WANG,Xunlei DING,Henglu LIAO,Jiayu DAI. Methane Activation on (Au/Ag)₁-Doped Vanadium Oxide Clusters [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1005-1013.
[6]	Qiang CHEN,Li-Xue JIANG,Hai-Fang LI,Jiao-Jiao CHEN,Yan-Xia ZHAO,Sheng-Gui HE. Thermal Activation of Methane by Diatomic Vanadium Boride Cations [J]. Acta Physico-Chimica Sinica, 2019, 35(9): 1014-1020.
[7]	Mengru HAN,Yanan ZHOU,Xuan ZHOU,Wei CHU. Tunable Reactivity of MNi₁₂ (M = Fe, Co, Cu, Zn) Nanoparticles Supported on Graphitic Carbon Nitride in Methanation [J]. Acta Physico-Chimica Sinica, 2019, 35(8): 850-857.
[8]	Yue ZHAO,Jiatong CUI,Jichuang HU,Jiabi MA. Reactivities of VO_1–4⁺ Toward n-C_mH_2m+2 (m = 3, 5, 7) as Functions of Oxygen Content and Carbon Chain Length [J]. Acta Phys. -Chim. Sin., 2019, 35(5): 531-538.
[9]	Martínez GONZÁLEZ Marco,Carlos CÁRDENAS,Juan I. RODRÍGUEZ,Shubin LIU,Farnaz HEIDAR-ZADEH,Ramón Alain MIRANDA-QUINTANA,Paul W. AYERS. Quantitative Electrophilicity Measures [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 662-674.
[10]	Paul W. AYERS,Mel LEVY. Levy Constrained Search in Fock Space: An Alternative Approach to Noninteger Electron Number [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 625-630.
[11]	Tian LU,Qinxue CHEN. Revealing Molecular Electronic Structure via Analysis of Valence Electron Density [J]. Acta Phys. -Chim. Sin., 2018, 34(5): 503-513.
[12]	Farnaz HEIDAR-ZADEH,Paul W. AYERS. Generalized Hirshfeld Partitioning with Oriented and Promoted Proatoms [J]. Acta Phys. -Chim. Sin., 2018, 34(5): 514-518.
[13]	Yueqi YIN,Mengxu JIANG,Chunguang LIU. DFT Study of POM-Supported Single Atom Catalyst (M₁/POM, M = Ni, Pd, Pt, Cu, Ag, Au, POM = [PW₁₂O₄₀]^3-) for Activation of Nitrogen Molecules [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 270-277.
[14]	Fanhua YIN,Kai TAN. Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C₁₀₀(417)Cl₂₈ [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 256-262.
[15]	Robert C MORRISON. Fukui Functions for the Temporary Anion Resonance States of Be^-, Mg^-, and Ca^- [J]. Acta Phys. -Chim. Sin., 2018, 34(3): 263-269.

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

PDF

Like

Knowledge

Abstract

Supporting Info

Cite this article

share this article

References

Related Articles 15

Metrics

Comments

Recommended 0