Metal sulfide in a C82 fullerene cage: A new form of endohedral clusterfullerenes

Journal of the American Chemical Society

Volumn 132, Issue 15, 2010, Pages 5413-5421

  Dunsch, Lothar ^a   Yang, Shangfeng ^a,b   Zhang, Lin ^a   Svitova, Anna ^a   Oswald, Steffen ^a   Popov, Alexey A ^a,c  

^a IFW DRESDEN   (Germany)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^c MOSCOW STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON CAGES; CLUSTERFULLERENES; COVALENCIES; DFT CALCULATION; ELECTRON LOCALIZATION FUNCTION; ENDOHEDRAL FULLERENE; ENDOHEDRALS; FOUR ELECTRONS; FREE ROTATION; FTIR; FULLERENE CAGES; METAL SULFIDES; MOLECULAR DYNAMICS SIMULATIONS; NEW FORMS; NMR SPECTRUM; SPECTROSCOPIC CHARACTERIZATION; UV-VIS-NIR;

CAGES (MINE HOISTS); CARBIDES; ELECTRONIC STRUCTURE; FOURIER TRANSFORM INFRARED SPECTROSCOPY; FULLERENES; MOLECULAR DYNAMICS; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; SCANDIUM; SCANDIUM COMPOUNDS; SULFUR; SULFUR COMPOUNDS;

METALS;

CARBON; FULLERENE; METAL; SCANDIUM; SULFIDE;

ARTICLE; ATOM; CHEMICAL BOND; CHEMICAL STRUCTURE; COVALENT BOND; INFRARED SPECTROSCOPY; ISOMER; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; QUANTUM THEORY;

EID: 77951046908     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja909580j     Document Type: Article

References (79)

1. Shinohara, H. Rep. Prog. Phys. 2000, 63 (6) 843-892
2. Akasaka, T. and Nagase, H. Endofullerenes: A New Family of Carbon Clusters; Kluwer: Dordrecht, 2002.
3. Dunsch, L. and Yang, S. F. Phys. Chem. Chem. Phys. 2007, 9 (24) 3067-3081
4. Dunsch, L. and Yang, S. Small 2007, 3 (8) 1298-1320
5. Dunsch, L. and Yang, S. Electrochem. Soc. Interface 2006, 15 (2) 34-39
6. Popov, A. A. J. Comput. Theor. Nanosci. 2009, 6 (2) 292-317
7. Chaur, M. N., Melin, F., Ortiz, A. L., and Echegoyen, L. Angew. Chem., Int. Ed. 2009, 48, 7514-7538
8. Popov, A. A., Zhang, L., and Dunsch, L. ACS Nano 2010, 4 (2) 795-802
9. Stevenson, S., Rice, G., Glass, T., Harich, K., Cromer, F., Jordan, M. R., Craft, J., Hadju, E., Bible, R., Olmstead, M. M., Maitra, K., Fisher, A. J., Balch, A. L., and Dorn, H. C. Nature 1999, 401 (6748) 55-57
10. Stevenson, S., Fowler, P. W., Heine, T., Duchamp, J. C., Rice, G., Glass, T., Harich, K., Hajdu, E., Bible, R., and Dorn, H. C. Nature 2000, 408 (6811) 427-428
11. Dunsch, L., Krause, M., Noack, J., and Georgi, P. J. Phys. Chem. Solids 2004, 65 (2-3) 309-315
12. Krause, M., Wong, J., and Dunsch, L. Chem.-Eur. J. 2005, 11 (2) 706-711
13. Yang, S. F. and Dunsch, L. J. Phys. Chem. B 2005, 109 (25) 12320-12328
14. Chaur, M. N., Melin, F., Elliott, B., Athans, A. J., Walker, K., Holloway, B. C., and Echegoyen, L. J. Am. Chem. Soc. 2007, 129 (47) 14826-14829
15. Melin, F., Chaur, M. N., Engmann, S., Elliott, B., Kumbhar, A., Athans, A. J., and Echegoyen, L. Angew. Chem., Int. Ed. 2007, 46 (47) 9032-9035
16. Chaur, M. N., Melin, F., Ashby, J., Kumbhar, A., Rao, A. M., and Echegoyen, L. Chem.-Eur. J. 2008, 14 (27) 8213-8219
17. Wang, C. R., Kai, T., Tomiyama, T., Yoshida, T., Kobayashi, Y., Nishibori, E., Takata, M., Sakata, M., and Shinohara, H. Angew. Chem., Int. Ed. 2001, 40 (2) 397-399
18. Shi, Z. Q., Wu, X., Wang, C. R., Lu, X., and Shinohara, H. Angew. Chem., Int. Ed. 2006, 45 (13) 2107-2111
19. Iiduka, Y., Wakahara, T., Nakajima, K., Tsuchiya, T., Nakahodo, T., Maeda, Y., Akasaka, T., Mizorogi, N., and Nagase, S. Chem. Commun. 2006, 19) 2057-2059
20. Iiduka, Y., Wakahara, T., Nakahodo, T., Tsuchiya, T., Sakuraba, A., Maeda, Y., Akasaka, T., Yoza, K., Horn, E., Kato, T., Liu, M. T. H., Mizorogi, N., Kobayashi, K., and Nagase, S. J. Am. Chem. Soc. 2005, 127 (36) 12500-12501
21. Yang, H., Lu, C., Liu, Z., Jin, H., Che, Y., Olmstead, M. M., and Balch, A. L. J. Am. Chem. Soc. 2008, 130 (51) 17296-17300
22. Inoue, T., Tomiyama, T., Sugai, T., Okazaki, T., Suematsu, T., Fujii, N., Utsumi, H., Nojima, K., and Shinohara, H. J. Phys. Chem. B 2004, 108 (23) 7573-7579
23. Wang, T.-S., Chen, N., Xiang, J.-F., Li, B., Wu, J.-Y., Xu, W., Jiang, L., Tan, K., Shu, C.-Y., Lu, X., and Wang, C.-R. J. Am. Chem. Soc. 2009, 131 (46) 16646-16647
24. Krause, M., Ziegs, F., Popov, A. A., and Dunsch, L. ChemPhysChem 2007, 8 (4) 537-540
25. Stevenson, S., Mackey, M. A., Stuart, M. A., Phillips, J. P., Easterling, M. L., Chancellor, C. J., Olmstead, M. M., and Balch, A. L. J. Am. Chem. Soc. 2008, 130 (36) 11844-11845
26. Dunsch, L., Bartl, A., Georgi, P., and Kuran, P. Synth. Met. 2001, 121 (1-3) 1113-1114
27. Mercado, B. Q., Beavers, C. M., Olmstead, M. M., Chaur, M. N., Walker, K., Holloway, B. C., Echegoyen, L., and Balch, A. L. J. Am. Chem. Soc. 2008, 130 (25) 7854-7855
28. 63.
29. Mercado, B. Q., Olmstead, M. M., Beavers, C. M., Easterling, M. L., Stevenson, S., Mackey, M. A., Coumbe, C. E., Phillips, J. D., Phillips, J. P., Poblet, J. M., and Balch, A. L. Chem. Commun. 2010, 46, 279-281
30. Popov, A. A. and Dunsch, L. J. Am. Chem. Soc. 2007, 129 (38) 11835-11849
31. Inakuma, M., Yamamoto, E., Kai, T., Wang, C. R., Tomiyama, T., Shinohara, H., Dennis, T. J. S., Hulman, M., Krause, M., and Kuzmany, H. J. Phys. Chem. B 2000, 104 (21) 5072-5077
32. Inakuma, M. and Shinohara, H. J. Phys. Chem. B 2000, 104 (32) 7595-7599
33. Iiduka, Y., Wakahara, T., Nakajima, K., Nakahodo, T., Tsuchiya, T., Maeda, Y., Akasaka, T., Yoza, K., Liu, M. T. H., Mizorogi, N., and Nagase, S. Angew. Chem., Int. Ed. 2007, 46 (29) 5562-5564
34. Krause, M., Hulman, M., Kuzmany, H., Dennis, T. J. S., Inakuma, M., and Shinohara, H. J. Chem. Phys. 1999, 111 (17) 7976-7984
35. Miyake, Y., Suzuki, S., Kojima, Y., Kikuchi, K., Kobayashi, K., Nagase, S., Kainosho, M., Achiba, Y., Maniwa, Y., and Fisher, K. J. Phys. Chem. 1996, 100, 9579-9581
36. Chaur, M. N., Valencia, R., Rodriguez-Fortea, A., Poblet, J. M., and Echegoyen, L. Angew. Chem., Int. Ed. 2009, 48 (8) 1425-1428
37. Campanera, J. M., Bo, C., and Poblet, J. M. Angew. Chem., Int. Ed. 2005, 44 (44) 7230-7233
38. Campanera, J. M., Bo, C., Olmstead, M. M., Balch, A. L., and Poblet, J. M. J. Phys. Chem. A 2002, 106 (51) 12356-12364
39. Yang, S. F., Popov, A. A., and Dunsch, L. Angew. Chem., Int. Ed. 2007, 46 (8) 1256-1259
40. Yang, S., Popov, A. A., and Dunsch, L. J. Phys. Chem. B 2007, 111 (49) 13659-13663
41. Popov, A. A., Krause, M., Yang, S. F., Wong, J., and Dunsch, L. J. Phys. Chem. B 2007, 111 (13) 3363-3369
42. Beavers, C. M., Chaur, M. N., Olmstead, M. M., Echegoyen, L., and Balch, A. L. J. Am. Chem. Soc. 2009, 131 (32) 11519-11524
43. Valencia, R., Rodríguez-Fortea, A., and Poblet, J. M. J. Phys. Chem. A 2008, 112 (20) 4550-4555
44. Kobayashi, K. and Nagase, S. Chem. Phys. Lett. 1998, 282 (3-4) 325-329
45. Yamazaki, Y., Nakajima, K., Wakahara, T., Tsuchiya, T., Ishitsuka, M. O., Maeda, Y., Akasaka, T., Waelchli, M., Mizorogi, N., and Nagase, H. Angew. Chem., Int. Ed. 2008, 47, 7905-7908
46. Nishibori, E., Ishihara, M., Takata, M., Sakata, M., Ito, Y., Inoue, T., and Shinohara, H. Chem. Phys. Lett. 2006, 433 (1-3) 120-124
47. Nishibori, E., Narioka, S., Takata, M., Sakata, M., Inoue, T., and Shinohara, H. ChemPhysChem 2006, 7 (2) 345-348
48. Ito, Y., Okazaki, T., Okubo, S., Akachi, M., Ohno, Y., Mizutani, T., Nakamura, T., Kitaura, R., Sugai, T., and Shinohara, H. ACS Nano 2007, 1 (5) 456-462
49. Fowler, P. and Manolopoulos, D. E. An Atlas of Fullerenes; Clarendon Press: Oxford, U.K., 1995.
50. Yang, S., Chen, C., Popov, A., Zhang, W., Liu, F., and Dunsch, L. Chem. Commun. 2009, 6391-6393
51. Krause, M., Kuzmany, H., Georgi, P., Dunsch, L., Vietze, K., and Seifert, G. J. Chem. Phys. 2001, 115 (14) 6596-6605
52. Krause, M., Popov, A., and Dunsch, L. ChemPhysChem 2006, 7 (8) 1734-1740
53. Yang, S. F., Kalbac, M., Popov, A., and Dunsch, L. ChemPhysChem 2006, 7 (9) 1990-1995
54. Yang, S., Popov, A. A., Chen, C., and Dunsch, L. J. Phys. Chem. C 2009, 113 (18) 7616-7623
55. Yang, S. F., Popov, A. A., Kalbac, M., and Dunsch, L. Chem.-Eur. J. 2008, 14 (7) 2084-2092
56. Yang, S. F., Popov, A. A., and Dunsch, L. Chem. Commun. 2008, 2885-2887
57. Yang, S. F., Troyanov, S. I., Popov, A. A., Krause, M., and Dunsch, L. J. Am. Chem. Soc. 2006, 128 (51) 16733-16739
58. Yang, S. F., Kalbac, M., Popov, A., and Dunsch, L. Chem.-Eur. J. 2006, 12 (30) 7856-7863
59. Krause, M., Hulman, M., Kuzmany, H., Dubay, O., Kresse, G., Vietze, K., Seifert, G., Wang, C., and Shinohara, H. Phys. Rev. Lett. 2004, 93 (13) 137403
60. Michel, K. H., Verberck, B., Hulman, M., Kuzmany, H., and Krause, M. J. Chem. Phys. 2007, 126 (6 064304
61. Krause, M., Popov, V. N., Inakuma, M., Tagmatarchis, N., Shinohara, H., Georgi, P., Dunsch, L., and Kuzmany, H. J. Chem. Phys. 2004, 120 (4) 1873-1880
62. Taubert, S., Straka, M., Pennanen, T. O., Sundholm, D., and Vaara, J. Phys. Chem. Chem. Phys. 2008, 10, 7158-7168
63. Popov, A. A. and Dunsch, L. J. Am. Chem. Soc. 2008, 130 (52) 17726-17742
64. Valencia, R., Rodriguez-Fortea, A., Clotet, A., de Graaf, C., Chaur, M. N., Echegoyen, L., and Poblet, J. M. Chem.-Eur. J. 2009, 15 (41) 10997-11009
65. Bader, R. F. W. Atoms in Molecules-A Quantum Theory; Oxford University Press: Oxford, 1990.
66. Silvi, B. and Savin, A. Nature 1994, 371, 683-686
67. Savin, A., Nesper, R., Wenger, S., and Fassler, T. F. Angew. Chem., Int. Ed. 1997, 36, 1808-1832
68. Kohout, M., Wagner, F. R., and Grin, Y. Theor. Chem. Acc. 2002, 108 (3) 150-156
69. Matito, E. and Sola, M. Coord. Chem. Rev. 2009, 253 (5-6) 647-665
70. Popov, A. A. and Dunsch, L. Chem.-Eur. J. 2009, 15 (38) 9707-9729
71. Perdew, J. P., Burke, K., and Ernzerhof, M. Phys. Rev. Lett. 1996, 77 (18) 3865-3868
72. Laikov, D. N. Chem. Phys. Lett. 1997, 281, 151-156
73. Laikov, D. N. and Ustynyuk, Y. A. Russ. Chem. Bull., Int. Ed. 2004, 54 (3) 820-826
74. Granovsky, A. A. PC GAMESS/Firefly, version 7.1.C; http://classic.chem. msu.su/gran/gamess/index.html, 2008.
75. Ahlrichs, R. and May, K. Phys. Chem. Chem. Phys. 2000, 2, 943-945
76. Noury, S., Krokidis, X., Fuster, F., and Silvi, B. Comput. Chem. 1999, 23, 597-604
77. Zhurko, G. A. ChemCraft, version 1.6; http://www.chemcraftprog.com.
78. Flukiger, P., Luthi, H. P., Portmann, S., and Weber, J. Molekel 4.3; Swiss Center for Scientific Computing: Manno, 2002; http://www.cscs.ch/molkel.
79. Humphrey, W., Dalke, A., and Schulten, K. J. Mol. Graphics 1996, 14, 33-38