Sc2(μ2-O) trapped in a fullerene cage: The isolation and structural characterization of Sc2(μ2-O)@ C s(6)-C82 and the relevance of the thermal and entropic effects in fullerene isomer selection

Journal of the American Chemical Society

Volumn 132, Issue 34, 2010, Pages 12098-12105

  Mercado, Brandon Q ^a   Stuart, Melissa A ^b   MacKey, Mary A ^b   Pickens, Jane E ^b   Confait, Bridget S ^b   Stevenson, Steven ^b   Easterling, Michael L ^c   Valencia, Ramón ^d   Rodríguez Fortea, Antonio ^d   Poblet, Josep M ^d   Olmstead, Marilyn M ^a   Balch, Alan L ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b The University of Southern Mississippi   (United States)

^c BRUKER DALTONIK GMBH   (Germany)

^d UNIVERSITAT ROVIRA I VIRGILI   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON SOOT; COMPUTATIONAL STUDIES; ENDOHEDRAL FULLERENE; ENTROPIC CONTRIBUTIONS; ENTROPIC EFFECTS; FULLERENE CAGES; FULLERENE ISOMERS; GRAPHITE ROD; ISOLATED-PENTAGON RULES; SINGLE CRYSTAL X-RAY DIFFRACTION; STRUCTURAL CHARACTERIZATION; UV/ VIS SPECTROSCOPY; X RAY CRYSTAL STRUCTURES;

CRYSTAL STRUCTURE; ELECTRIC ARCS; ENTROPY; ISOMERS; MASS SPECTROMETRY; SCANDIUM; SINGLE CRYSTALS; X RAY DIFFRACTION;

FULLERENES;

CARBON; CARBON NANOTUBE; FULLERENE; SCANDIUM;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ENCAPSULATION; ENERGY; ENTROPY; GEOMETRY; HIGH PERFORMANCE LIQUID CHROMATOGRAPHY; ISOMER; MASS SPECTROMETRY; MOLECULE; STRUCTURE ANALYSIS; SUPRAMOLECULAR CHEMISTRY; THERMAL ANALYSIS; ULTRAVIOLET SPECTROSCOPY; X RAY CRYSTALLOGRAPHY; X RAY DIFFRACTION;

EID: 77956065479     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja104902e     Document Type: Article

References (64)

1. Cram, D. J., Tanner, M. E., and Thomas, R. Angew. Chem., Int. Ed. 1991, 30, 1024-1027
2. Mal, P., Breiner, B., Rissanen, K., and Nitschke, J. R. Science 2009, 324, 1697-1699
3. Smith, B. W., Monthioux, M., and Luzzi, D. E. Nature 1998, 396, 323-324
4. Chuvilin, A., Khlobystov, A. N., Obergfell, D., Haluska, M., Yang, S., Roth, S., and Kaiser, U. Angew. Chem., Int. Ed. 2010, 49, 193-196
5. Saunders, M., Jiménez-Vázquez, H. A., Cross, R. J., and Poreda, R. J. Science 1993, 259, 1428-1430
6. Akasaka, T. and Nagase, S. Endofullerenes: A New Family of Carbon Clusters; Kluwer Academic Publishers: Dordrecht, The Netherlands, 2002.
7. Komatsu, K., Murata, M., and Murata, Y. Science 2005, 307, 238-240
8. Suetsuna, T., Dragoe, N., Harneit, W., Weidinger, A., Shimotani, H., Ito, S., Takagi, H., and Kitazawa, K. Chem. - Eur. J. 2002, 8, 5079-5083
9. Murata, M., Maeda, S., Morinaka, Y., Murata, Y., and Komatsu, K. J. Am. Chem. Soc. 2008, 130, 15800-15801
10. Dunsch, L. and Yang, S. Small 2007, 3, 1298-1320
11. Chaur, M. N., Melin, F., Ortiz, A. L., and Echegoyen, L. Angew. Chem., Int. Ed. 2009, 48, 7514-7538
12. 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, 55-57
13. 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, 7573-7579
14. 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, 397-399
15. Shi, Z. Q., Wu, X., Wang, C. R., Lu, X., and Shinohara, H. Angew. Chem., Int. Ed. 2006, 45, 2107-2111
16. Yang, H., Lu, C., Liu, Z., Jin, H., Che, Y., Olmstead, M. M., and Balch, A. L. J. Am. Chem. Soc. 2008, 130, 17296-17300
17. 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, 12500-12501
18. Wang, S.-T., 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, 16646-16647
19. Krause, M., Ziegs, F., Popov, A. A., and Dunsch, L. ChemPhysChem 2007, 8, 537-540
20. Stevenson, S., Mackey, M. A., Stuart, M. A., Philips, J. P., Easterling, M. L., Chancellor, C. J., Olmstead, M. M., and Balch, A. L. J. Am. Chem. Soc. 2008, 130, 11844-11845
21. 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
22. Valencia, R., Rodriguez-Fortes, A., Stevenson, S., Balch, A. L., and Poblet, J. M. Inorg. Chem. 2009, 48, 5957
23. Popov, A. A. and Dunsch, L. Chem. - Eur. J. 2009, 15, 9707-9729
24. Dunsch, L., Yang, S., Zhang, L., Svitova, A., Oswald, S., and Popov, A. A. J. Am. Chem. Soc. 2010, 132, 5413-5421
25. Chen, N., Chaur, M. N., Moore, C., Pinzon, J. R., Valencia, R., Rodríguez-Fontea, A., Poblet, J. M., and Echegoyen, L. Chem. Commun. 2010, 46, 4818-4820
26. Stevenson, S., Mackey, M. A., Thompson, M. C., Coumbe, H. L., Madasu, P. K., Coumbe, C. E., and Phillips, J. P. Chem. Commun. 2007, 4263-4265
27. Stevenson, S., Mackey, M. A., Pickens, J. E., Stuart, M. A., Confait, B. S., and Phillips, J. P. Inorg. Chem. 2009, 48, 11685-11690
28. Lee, H. M., Olmstead, M. M., Gross, G. G., and Balch, A. L. Cryst. Growth Des. 2003, 3, 691-697
29. Olmstead, M. M., de Bettencourt-Dias, A., Stevenson, S., Dorn, H. C., and Balch, A. L. J. Am. Chem. Soc. 2002, 124, 4172-1473
30. Valencia, R., Rodriguez-Fortea, A., and Poblet, J. M. J. Phys. Chem. A 2008, 112, 4550-4555
31. Slanina, Z. Int. Rev. Phys. Chem. 1987, 6, 251-267
32. Zhao, X., Slanina, Z., Goto, H., and Osawa, E. J. Chem. Phys. 2003, 118, 10534-10540
33. Zhao, X., Slanina, Z., and Goto, H. J. Phys. Chem. A 2004, 108, 4479-4484 and references therein
34. Slanina, Z. and Nagase, S. ChemPhysChem 2005, 6, 2060-2063
35. Slanina, Z., Lee, S.-L., Uhlík, F., Adamowicz, L., and Nagase, S. J. Comput. Methods. Sci. Eng. 2006, 6, 243-250
36. Slanina, Z., Lee, S.-L., Uhlík, F., and Nagase, S. Theor. Chem. Acc. 2007, 117, 315-322
37. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Clarendon Press: Oxford, 1990.
38. Popov, A. A. and Dunsch, L. Chem. - Eur. J. 2009, 15, 9707-9729
39. Fowler, P. W. and Manolopoulos, D. E. An Atlas of Fullerenes; Clarendon Press: Oxford, 1995.
40. Olmstead, M. M., Lee, H. M., Duchamp, J. C., Stevenson, S., Marciu, D., Dorn, H. C., and Balch, A. L. Angew. Chem., Int. Ed. 2003, 42, 900-903
41. Beavers, C. M., Zuo, T., Duchamp, J. C., Harich, K., Dorn, H. C., Olmstead, M. M., and Balch, A. L. J. Am. Chem. Soc. 2006, 128, 11352-11353
42. Kikuchi, K., Nakahara, N., Wakabayashi, T., Suzuki, S., Shiromaru, H., Miyake, Y., Saito, K., Ikemoto, I., Kainosho, M., and Achiba, Y. Nature 1992, 357, 142-145
43. Zalibera, M., Popov, A. A., Kalbac, M., Rapta, P., and Dunsch, L. Chem. - Eur. J. 2008, 14, 9960-9967
44. Akasaka, T. J. Am. Chem. Soc. 2000, 122, 9316-9317
45. Feng, L., Tsuchiya, T., Wakahara, T., Nakahodo, T., Piao, Q., Maeda, Y., Akasaka, T., Kato, T., Yoza, K., Horn, E., Mizorogi, N., and Nagase, S. J. Am. Chem. Soc. 2006, 128, 5990-5991
46. Akasaka, T., Wakahara, T., Nagase, S., Kobayashi, K., Waelchli, M., Yamamoto, K., Kondo, M., Shirakura, S., Maeda, Y., Kato, T., Kako, M., Nakadaira, Y., Gao, X., Van Caemelbecke, E., and Kadish, K. M. J. Phys. Chem. B 2001, 105, 2971-2974
47. Feng, L., Wakahara, T., Tsuchiya, T., Maeda, Y., Lian, Y., Akasaka, T., Mizorogi, N., Kobayashi, K., Nagase, S., and Kadish, K. M. Chem. Phys. Lett. 2005, 405, 274-277
48. Kadama, T., Fujii, R., Miyake, Y., Sakaguchi, K., Nishikawa, H., Ikemoto, I., kikuchi, K., and Achiba, Y. Chem. Phys. Lett. 2003, 377, 197-200
49. Olmstead, M. M., de Bettencourt-Dias, A., Stevenson, S., Dorn, H. C., and Balch, A. L. J. Am. Chem. Soc. 2002, 124, 4172-4173
50. Olmstead, M. M., Lee, H. M., Stevenson, S., Dorn, H. C., and Balch, A. L. Chem. Commun. 2002, 2688-2689
51. 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, 5562-5564
52. Iiduka, Y., Wakahara, T., Nakajima, K., Tsuchiya, T., Nakahodo, T., Maeda, Y., Akasaka, T., Mizorogi, N., and Nagase, S. Chem. Commun. 2006, 2057-2059
53. 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, 7854-7855
54. Smoes, S., Drowart, J., and Verhaegen, G. J. Chem. Phys. 1965, 43, 732-736
55. Clemmer, D. E., Dalleska, N. F., and Armentrout, P. B. Chem. Phys. Lett. 1992, 190, 259-265
56. Campanera, J. M., Bo, C., and Poblet, J. M. Angew. Chem., Int. Ed. 2005, 44, 7230-7233
57. Popov, A. A. and Dunsch, L. J. Am. Chem. Soc. 2007, 129, 11835-11849
58. Chaur, M. N., Valencia, R., Rodriguez-Fortea, A., Poblet, J. M., and Echegoyen, L. Angew. Chem., Int. Ed. 2009, 48, 1425-1429
59. Kobayashi, K. and Nagase, S. Chem. Phys. Lett. 1998, 282, 325-329
60. Nikawa, H., Yamada, T., Cao, B., Mizorogi, N., Slanina, Z., Tsuchiya, T., Akasaka, T., Yoza, K., and Nagase, S. J. Am. Chem. Soc. 2009, 131, 10950-190954
61. Sheldrick, G. M. Acta Crystallogr., Sect. A 2008, 64, 112-122
62. ADF 2007 01, Department of Theoretical Chemistry; Vrije Universiteit: Amsterdam.
63. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100
64. Perdew, J. P. Phys. Rev. B 1986, 33, 8822-8824