Density Functional Theoretical Study on Electronic Properties of Lindquist-type Anions [M6-nMonO19]p-(M=W, Nb, Ta)

doi:10.3969/j.issn.0251-0790.2012.06.027

Abstract

Abstract: The activated effect of Mo atom on the bond of M-O_t(M=W, Nb, Ta) of substituted systems [W_6-nMo_nO₁₉]^2-, [Nb_6-nMo_nO₁₉]^p- and [Ta_6-nMo_nO₁₉]^p- was investigated by density functional theory(DFT) method. The results show that the bonding energy of M-O_t in [M_6-nMo_nO₁₉]^2-(M=W, Nb, Ta) decrease with the increasing number of Mo atom. Therefore, the M-O_t bond was activated when Mo atom was introduced. While the Mo-O_t bonding energy is less than that of W-O_t, the Mo-O_t bond is easily broken than the W-O_t bond, which was in well agreement with experimental results. For systems [Nb_6-nMo_nO₁₉]^p- and [Ta_6-nMo_nO₁₉]^p-, the bonding energy of Mo-O_t is larger than that of M-O_t bond(M=Nb, Ta). The natural charges on terminal oxygen of Nb-O_t and Ta-O_t are larger than that of terminal oxygen of Mo-O_t. It predicts that Nb-O_t and Ta-O_t prefer to be broken, and easily form Nb≡ ≡N bond and Ta≡ ≡N bond when [Nb_6-nMo_nO₁₉]^p- and [Ta_6-nMo_nO₁₉]^p- react with organic amines.

Key words: Lindqvist-type derivative of polyoxometalate, Electronic property, Natural bond orbital analysis, Density functional theory

CLC Number:

O641

TrendMD:

SANG Yuan-Mei, YAN Li-Kai, WEN Shi-Zheng, CONG Sha, SU Zhong-Min. Density Functional Theoretical Study on Electronic Properties of Lindquist-type Anions [M_6-nMo_nO₁₉]^p-(M=W, Nb, Ta)[J]. Chem. J. Chinese Universities, 2012, 33(06): 1285.

References

[1] Pope M. T., Müller A.. Angew. Chem. Int. Ed. Engl.[J], 1991, 30: 34—48 [2] Müller A., Peters F., Pope M. T., Gatteschi D.. Chem. Rev.[J], 1998, 98: 239—272 [3] Gouzerh P., Proust A.. Chem. Rev.[J], 1998, 98(1): 77—112 [4] FANG Liang(方亮), GUAN Wei(关威), YAN Li-Kai(颜力楷), SU Zhong-Min(苏忠民). Chem. J. Chinese Universities(高等学校化学学报)[J], 2009, 30(8): 1605—1610 [5] Du Y. H., Rheingold A. L., Maatta E. A.. J. Am. Chem. Soc.[J], 1992, 114(1): 345—346 [6] Wei Y. G., Xu B. B., Barnes C. L., Peng Z. H.. J. Am. Chem. Soc.[J], 2001, 123(17): 4083—4084 [7] Xu L., Lu M., Xu B. B., Wei Y. G., Peng Z. H., Powell D. R.. Angew. Chem. Int. Ed. Engl.[J], 2002, 41(21): 4129—4132 [8] FU Hai(付海), WANG Xiao-Lan(王晓兰), CHEN Wei-Lin(陈维林), MENG Jing-Xin(孟靖昕), LI Yang-Guang(李阳光), WANG En-Bo(王恩波). Chem. J. Chinese Universities(高等学校化学学报)[J], 2011, 32(3): 650—654 [9] Judeinstein P.. Chem. Mater.[J], 1992, 4(1): 4—7 [10] Cédric R., Cabuil V., Lalot T., Thouvenot R.. Angew. Chem. Int. Ed.[J], 1999, 38(24): 3672—3675 [11] Johnson B. J. S., Stein A.. Inorg. Chem.[J], 2001, 40(4): 801—808 [12] Xu B. B., Wei Y. G., Barnes C. L., Peng Z. H.. Angew. Chem. Int. Ed.[J], 2001, 40(12): 2290—2292 [13] Lu M., Wei Y. G., Xu B. B., Cheung C. F. C., Peng Z. H., Powell D. R.. Angew. Chem. Int. Ed. Engl.[J], 2002, 41(9): 1566—1568 [14] Rohmer M. M., Bénard M.. J. Am. Chem. Soc.[J], 1994, 116(15): 6959—6960 [15] Rohmer M. M., Devémy J., Wiest R., Bénard M.. J. Am. Chem. Soc.[J], 1996, 118(51): 13007—13014 [16] Maestre J. M., López X., Bo C., Poblet J. M., Casa-Pastor N.. J. Am. Chem. Soc.[J], 2001, 123(16): 3749—3758 [17] Bridgeman A. J., Cavigliasso G.. Inorg. Chem.[J], 2002, 41(13): 3500—3507 [18] Bridgeman A. J., Cavigliasso G.. J. Chem. Soc. Dalton Trans.[J], 2002, 10: 2244—2249 [19] Borshch S. A.. Inorg. Chem.[J], 1998, 37(12): 3116—3118 [20] Suaud N., Gaita-Ario A., Clemente-Juan J. M., Sánchez-Marín J., Coronado E.. J. Am. Chem. Soc.[J], 2002, 124(50): 15134—15140 [21] Manos M. J., Tasiopoulos A. J., Tolis E. J., Lalioti N., Woollins J. D., Slawin A. M. Z., Sigalas M. P., Kabanos T. A.. Chem. Eur. J.[J], 2003, 9: 695—703 [22] ZHANG Di(张迪), DOU Zhuo(窦卓), ZHANG Ting(张婷), YAN Li-Kai(颜力楷), SU Zhong-Min(苏忠民). Chem. J. Chinese Universities(高等学校化学学报)[J], 2011, 32(9): 2163—2167 [23] Wei Y. G., Lu M., Cheung C. F. C., Barnes C. L., Peng Z. H.. Inorg. Chem.[J], 2001, 40: 5489—5490 [24] te Velde G., Bickelhaupt F. M., Baerends E. J., Fonseca G. C., van Gisbergen S. J. A., Snijders J. G., Ziegler T.. J. Comput. Chem.[J], 2001, 22: 931—967 [25] Fonseca G. C., Snijders J. G., te Velde G., Baerends E. J.. Theor. Chem. Acc.[J], 1998, 99: 391—403 [26] ADF 2008.01, SCM, Theoretical Chemistry, Amsterdam: Vrije Universiteit, 2008 [27] Vosko S. H., Wilk L., Nusair M. C.. Can. J. Phys.[J], 1980, 58(8): 1200—1211 [28] Becke A. D.. Phys. Rev. A[J], 1988, 38(6): 3098—3100 [29] Perdew J. P.. Phys. Rev. B[J], 1986, 33(12): 8822—8824 [30] van Lenthe E., Baerends E. J., Snijders J. G.. J. Chem. Phys.[J], 1993, 99(6): 4597—4610 [31] Klamt A., Schüürmann G.. J. Chem. Soc., Perkin Trans.[J], 1993, 2(5): 799—805 [32] Klamt A.. J. Phys. Chem.[J], 1995, 99(21): 2224—2235 [33] Ziegler T., Rauk A.. Inorg. Chem.[J], 1979, 18: 1558—1565 [34] Ziegler T., Rauk A.. Inorg. Chem.[J], 1979, 18: 1755—1759 [35] Ziegler T., Rauk A.. Theor. Chim. Acta[J] 1977, 46: 1—10 [36] Landrum G. A., Goldberg N., Hoffmann R.. J. Chem. Soc., Dalton Trans.[J], 1997: 3605—3613 [37] Bickelhaupt F. M., Baerends E. J.. Rev. Comput. Chem.[J], 2000, 15: 1—86 [38] Albright T. A., Burdett J. K., Whangbo M. H.. Orbital Interactions in Chemistry[M], New York: Wiley, 1985: 12-25 [39] Bridgeman A. J., Cavigliasso G.. Polyhedron[J], 2002, 21: 2201—2206 [40] Peng Z. H.. Angew. Chem. Int. Ed.[J], 2004, 43: 930—935

Density Functional Theoretical Study on Electronic Properties of Lindquist-type Anions [M_6-nMo_nO₁₉]^p-(M=W, Nb, Ta)

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