On the origin of the inverted stability order of the reverse-Keggin [(MnO4)(CH3)12Sb12O 24]6-: A DFT study of α, β, γ, δ, and ε isomers

Inorganic Chemistry

Volumn 49, Issue 12, 2010, Pages 5472-5481

  Zhang, Fu Qiang ^a   Guan, Wei ^b   Zhang, Yin Tang ^a   Xu, Mao Tian ^a   Li, Jian ^a   Su, Zhong Min ^b  

^a SHANGQIU NORMAL UNIVERSITY   (China)

^b NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIMONY; MANGANESE; ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; ISOMERISM; QUANTUM THEORY; STEREOISOMERISM;

ANTIMONY; COMPUTER SIMULATION; ISOMERISM; MANGANESE; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; STEREOISOMERISM;

EID: 77953584990     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic100343t     Document Type: Article

References (89)

1. Keggin, J. F. Nature 1933, 131, 908-909
2. For example, see: Pope, M. T. Heteropoly and Isopolyoxometalates; Springer-Verlag: Berlin, 1983; p 26.
3. Baker, L. C. W. and Figgis, J. S. J. Am. Chem. Soc. 1970, 92, 3794-3797
4. Kepert, D. L. Inorg. Chem. 1969, 8, 1556-1558
5. Pope, M. T. Inorg. Chem. 1976, 15, 2008-2010
6. Tezé, A. and Hervé, G. J. Inorg. Nucl. Chem. 1977, 39, 2151-2154
7. Weinstock, I. A., Cowan, J. J., Barbuzzi, E. M. G., Zeng, H., and Hill, C. L. J. Am. Chem. Soc. 1999, 121, 4608-4617
8. Neiwert, W. A., Cowan, J. J., Hardcastle, K. I., Hill, C. L., and Weinstock, I. A. Inorg. Chem. 2002, 41, 6950-6952
9. Sundaram, K. M., Neiwert, W. A., Hill, C. L., and Weinstock, I. A. Inorg. Chem. 2006, 45, 958-960
10. López, X. and Poblet, J.-M. Inorg. Chem. 2004, 43, 6863-6865
11. III) suggested but never structurally substantiated are not included. For example, see: Bradley, S. M. and Kydd, R. A. J. Chem. Soc., Dalton Trans. 1993, 2407-2413
12. Bradley, S. M., Lehr, C. R., and Kydd, R. A. J. Chem. Soc., Dalton Trans. 1993, 2415-2420
13. For example, see: Khan, M. I. and Zubieta, J. J. Am. Chem. Soc. 1992, 114, 10058-11509
14. Khan, M. I., Müller, A., Dillinger, S., Bögge, H., Chen, Q., and Zubieta, J. Angew. Chem., Int. Ed. Engl. 1993, 32, 1780-1782
15. Khan, M. I., Chen, Q., Salta, J., OConnor, C. J., and Zubieta, J. Inorg. Chem. 1996, 35, 1880-1901
16. Müller, A., Dillinger, S., Krickemeyer, E., Bögge, H., Plass, W., Stammler, A., and Haushalter, R. C. Z. Naturforsch. 1997, 52b, 1301-1306
17. Müller, A., Meyer, J., Krickemeyer, E., Beugholt, C., Bögge, H., Peters, F., Schmidtmann, M., Kögerler, P., and Koop, M. J. Chem.-Eur. J. 1998, 4, 1000-1006
18. Bereau, V., Cadot, E., Bögge, H., Müller, A., and Sécheresse, F. Inorg. Chem. 1999, 38, 5803-5808
19. Müller, A., Beugholt, C., Kögerler, P., Bögge, P., Buiko, S., and Luban, M. Inorg. Chem. 2000, 39, 5176-5177
20. Ueda, T., Yonemura, T., Shiro, M., Fukudome, M., and Hojo, M. Inorg. Chem. Commun. 2007, 10, 1301-1303
21. For example, see: Johansson, G. Acta Chem. Scand. 1960, 14, 771-773
22. Bradley, S. M., Kydd, R. A., and Fyfe, C. A. Inorg. Chem. 1992, 31, 1181-1185
23. Casey, W. H. Chem. Rev. 2006, 106, 1
24. Bi, S., Wang, C., Cao, Q., and Zhang, C. Coord. Chem. Rev. 2004, 248, 441-455
25. Stewart, T. A., Trudell, D. E., Alam, T. M., Ohlin, C. A., Lawler, C., Casey, W., Jett, S., and Nyman, M. Environ. Sci. Technol. 2009, 43, 5416-5422
26. Bradley, S. M., Kydd, R. A., and Yamdagni, R. J. Chem. Soc., Dalton Trans. 1990, 413-417
27. Bradley, S. M., Kydd, R. A., and Yamdagni, R. J. Chem. Soc., Dalton Trans. 1990, 2653
28. Michot, L. J., Montargès-Pelletier, E., Lartiges, B. S., de la Caillerie, J. B. D., Briois, V., and Briois, V. E. J. Am. Chem. Soc. 2000, 122, 6048-6056
29. Allouche, L., Gérardin, C., Loiseau, T., Férey, G., and Taulelle, F. Angew. Chem., Int. Ed. 2000, 39, 511-514
30. Baskar, V., Shanmugam, M., Helliwell, M., Teat, S. J., and Winpenny, R. E. P. J. Am. Chem. Soc. 2007, 129, 3042-3043
31. Compain, J.-D., Dolbecq, A., Marrot, J., Mialane, P., and Sécheresse, F. C. R. Chimie 2010, 13, 329-335
32. Cadot, E. and Sécheresse, F. Chem. Commun. 2002, 2189-2197
33. Sécheresse, F. and Dolbecq, A. J. Solid State Chem. 2000, 152, 78-86
34. Jamet, H. and Borshch, S. New J. Chem. 2004, 28, 490-494
35. Rohmer, M.-M., Bénard, M., Cadot, E., and Sécheresse, F. In Polyoxometalate Chemistry; Pope, M. T. and Müller, A., Eds.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2001; pp 117 - 133.
36. Zhang, F.-Q., Zhang, X.-M., Wu, H.-S., Li, Y.-W., and Jiao, H. J. Phys. Chem. A 2007, 111, 1683-1687
37. Bino, A., Ardon, M., Lee, D., Spingler, B., and Lippard, S. J. J. Am. Chem. Soc. 2002, 124, 4578-4579
38. Poblet, J. M., López, X., and Bo, C. Chem. Soc. Rev. 2003, 32, 297-308
39. Davidson, E. R. Chem. Rev. 2000, 100, 351-352
40. Rohmer, M.-M., Bénard, M., Blaudeau, J.-P., Maestre, J.-M., and Poblet, J.-M. Coord. Chem. Rev. 1998, 178-180, 1019-1049
41. For example, see: López, X., Maestre, J. M., Bo, C., and Poblet, J.-M. J. Am. Chem. Soc. 2001, 123, 9571-9576
42. Maestre, J. M., López, X., Bo, C., Poblet, J.-M., and Casan-Pastor, N. J. Am. Chem. Soc. 2001, 123, 3749-3758
43. López, X., Bo, C., and Poblet, J.-M. J. Am. Chem. Soc. 2002, 124, 12574-12582
44. Bridgeman, A. J. Chem.-Eur. J. 2004, 10, 2935-2941
45. de Visser, S. P., Kumar, D., Neumann, R., and Shaik, S. Angew. Chem., Int. Ed. 2004, 43, 5661-5665
46. Bagno, A. and Bonchio, M. Angew. Chem., Int. Ed. 2005, 44, 2023-2026
47. Kumar, D., Derat, E., Khenkin, A. M., Neumann, R., and Shaik, S. J. Am. Chem. Soc. 2005, 127, 17712-17718
48. Ganapathy, S., Fournier, M., Paul, J. F., Delevoye, L., Guelton, M., and Amoureux, J. P. J. Am. Chem. Soc. 2002, 124, 7821-7828
49. Janik, M. J., Davis, R. J., and Neurock, M. J. Am. Chem. Soc. 2005, 127, 5238-5245
50. Yang, J., Janik, M. J., Ma, D., Zheng, A., Zhang, M., Neurock, M., Davis, R. J., Ye, C., and Deng, F. J. Am. Chem. Soc. 2005, 127, 18274-18280
51. Janik, M. J., Bardin, B. B., Davis, R., and Neurock, M. J. Phys. Chem. B 2006, 110, 4170-4178
52. Guan, W., Yang, G., Yan, L., and Su, Z.-M. Inorg. Chem. 2006, 45, 7864-7868
53. Qian, Z., Feng, H., Yang, W., and Bi, S. J. Am. Chem. Soc. 2008, 130, 14402-14403
54. Evans, R. J., Rustad, J. R., and Casey, W. H. J. Phys. Chem. A 2008, 112, 4125-4140
55. Hanauer, H., Puchta, R., Clark, T., and van Eldik, R. Inorg. Chem. 2007, 46, 1112-1122
56. Stack, A. G., Rustad, J. R., and Casey, W. H. J. Phys. Chem. B 2005, 109, 23771-23775
57. Pophristic, V., Balagurusamy, V. S. K., and Klein, M. L. Phys. Chem. Chem. Phys. 2004, 6, 919-923
58. te Velde, G., Bickelhaupt, F. M., Baerends, E. J., Fonseca Guerra, C., van Gisbergen, S. J. A., Snijders, J. G., and Ziegler, T. J. Comput. Chem. 2001, 22, 931-967
59. Fonseca Guerra, C., Snijders, J. G., te Velde, G., and Baerends, E. J. Theor. Chem. Acc. 1998, 99, 391 - 403. ADF 2008. 01; SCM, Vrije Universiteit: Amsterdam, The Netherlands, 2008.
60. Adamo, C. and Barone, V. J. Chem. Phys. 1998, 108, 664-675
61. Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., and Fiolhais, C. Phys. Rev. B 1992, 46, 6671-6687
62. van Lenthe, E., Baerends, E. J., and Snijders, J. G. J. Chem. Phys. 1993, 99, 4597-4610
63. van Lenthe, E., Baerends, E. J., and Snijders, J. G. J. Chem. Phys. 1994, 101, 9783-9792
64. van Lenthe, E., Snijders, J. G., and Baerends, E. J. J. Chem. Phys. 1996, 105, 6505-6515
65. van Lenthe, E., van Leeuwen, R., Baerends, E. J., and Snijders, J. G. Int. J. Quantum Chem. 1996, 57, 281-293
66. van Lenthe, E., Ehlers, A. E., and Baerends, E. J. J. Chem. Phys. 1999, 110, 8943-8953
67. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery, J. A., Jr., Vreven, T., Kudin, K. N., Burant, J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G. A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J. E., Hratchian, H. P., Cross, J. B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Ayala, P. Y., Morokuma, K., Voth, G. A., Salvador, P., Dannenberg, J. J., Zakrzewski, V. G., Dapprich, S., Daniels, A. D., Strain, M. C., Farkas, O., Malick, D. K., Rabuck, A. D., Raghavachari, K., Foresman, J. B., Ortiz, J. V., Cui, Q., Baboul, A. G., Clifford, S., Cioslowski, J., Stefanov, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Challacombe, M., Gill, P. M. W., Johnson, B., Chen, W., Wong, M. W., Gonzalez, C., and Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Pittsburgh, PA, 2003.
68. Hay, P. J. and Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283
69. Wadt, W. R. and Hay, P. J. J. Chem. Phys. 1985, 82, 284-298
70. Hay, P. J. and Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310
71. Check, C. E., Faust, T. O., Bailey, J. M., Wright, B. J., Gilbert, T. M., and Sunderlin, L. S. J. Phys. Chem. A 2001, 105, 8111-8116
72. Zhang, F.-Q., Zhang, X.-M., Wu, H.-S., Li, Y.-H., and Jiao, H. J. Phys. Chem. A 2007, 111, 159-166
73. Müller, A., Reuter, H., and Dillinger, S. Angew. Chem., Int. Ed. Engl. 1995, 34, 2328-2361
74. Cooper, G. J. T., Long, D.-L., Bögger, H., Müller, A., Streb, C., and Cronin, L. Science 2010, 327, 72-74
75. 9} group in the Keggin POMs.
76. Langes Handbook of Chemistry; Dean, J. A., Ed.; McGraw-Hill Book Co.: New York, 1985.
77. Landis, C. R., Cleveland, T., and Firman, T. K. J. Am. Chem. Soc. 1998, 120, 2641-2649
78. Anastasi, A. E. and Deeth, R. J. J. Chem. Theory Comput. 2009, 5, 2339-2352
79. Bridgeman, A. J. and Cavigliasso, G. J. Phys. Chem. A 2001, 105, 7111-7117
80. Bader, R. F. W. Atoms in Molecules-A Quantum Theory; Oxford University Press: Oxford, U.K., 1990. The free software XAIM obtained from http://www.quimica.urv.es/XAIM/ is used to perform Bader analysis.
81. Solvent (water) effects are considered using conductor-like screening model (COSMO) in the optimization process at the mPWPW91/TZP level.
82. 12 anion. The O-H bond with a fixed distance of 0.97 Å also gives a good result. Detailed steps are given in Figure SI1 in the SI.
83. 12 anion. The O-H bond with a fixed distance of 0.97 Å also gives a good result.
84. Schomaker, V., Waser, J., Marsh, R. E., and Bergman, G. Acta Crystallogr. 1959, 12, 600-604
85. Scheringer, C. Acta Crystallogr. 1971, B27, 1470 - 1472. The source code of the least-squares best-fit plane is obtained free of charge from http://www.bmm.icnet.uk/people/suhail/plane.html.
86. Day, V. W. and Klemperer, W. G. Science 1985, 228, 533-537
87. 36, four neodynium atoms are included and located at the initial positions of the interior oxygen atoms to avoid structural collapse during the optimization process. Single-point energies are used and obtained based on the empty structures.
88. 36
89. Müller, A. and Kögerler, P. Coord. Chem. Rev. 1999, 182, 3-17