Bonding within the endohedral fullerenes Sc3NΓ78 and Sc3NΓ80 as determined by density functional calculations and reexamination of the crystal structure of {Sc3NΓ78}·{Co(OEP)}·1.5(C6H 6)·0.3(CHCl3)

Journal of Physical Chemistry A

Volumn 106, Issue 51, 2002, Pages 12356-12364

  Campanera, Josep M ^a   Bo, Carles ^a   Olmstead, Marilyn M ^b   Balch, Alan L ^b   Poblet, Joseph M ^a  

^a UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CARBON; CHARGE TRANSFER; CHEMICAL BONDS; CRYSTAL STRUCTURE; ELECTRONS; FULLERENES; ISOMERS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SCANDIUM; X RAY CRYSTALLOGRAPHY;

ELECTRON AFFINITY; ELECTRON DENSITY DIFFERENCE; ELECTRONIC TRANSFER; EXOTHERMIC PROCESS; IONIZATION POTENTIAL; PYRAMIDALIZATION;

ORGANOMETALLICS;

EID: 0037180868     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp021882m     Document Type: Article

References (55)

1. Heath, J. R.; O'Brien, S. C.; Zhang, Q.; Liu, Y.; Curl, R. F.; Kroto, H. W.; Tittel, F. K.; Smalley, R. E. J. Am. Chem. Soc. 1985, 107, 7779.
2. Kroto, H. W.; Heath, J. R.; O'Brien, S. C.; Curl, R. F., Smalley, R. E. Nature 1985, 318, 162.
3. (a) Shinodora, H. In Fullerenes: Chemistry, Physics and Technology; Kadish, K. M., Ruoff, R. S., Eds.; John Wiley and Sons: New York, 2000; p 237.
4. (b) Nagase, S.; Kobayashi, K.; Akasaka, T.; Wakahara, T. In Fullerenes: Chemistry, Physics and Technology; Kadish, K. M., Ruoff, R. S., Eds.; John Wiley and Sons: New York, 2000; p 395.
5. (c) Nagase, S.; Kobayashi, K.; Akasaka, T. Bull. Chem. Soc. Jpn. 1996, 69, 2131.
6. Guo, T.; Diener, M. D.; Chai, Y.; Alford, M. J.; Haufler, R. E.; McClure, S. M.; Ohno, T.; Weaver, J. H.; Scuseria, G. E.; Smalley, R. E. Science 1992, 257, 1661.
7. Alvarez, M. M.; Gillan, E. G.; Holcker, K.; Kaner, R. B.; Min, K. S.; Whetten, R. L. J. Phys. Chem. 1991, 95, 10561.
8. Olmstead, M. M.; Bettencourt-Dias, A.; Duchamp, J. C.; Stevenson, S.; Marciu, D.; Dorn, H. C.; Balch, A. L. Angew. Chem., Int. Ed. 2001, 40, 1223.
9. Stevenson, S.; Rice, G.; Glass, T.; Harich, K.; Cromer, F.; Jordan, M. R.; Craft, J.; Hadju, E.; Bible, R.; Olmstead, M. M.; Maltra, K.; Fisher, A. J.; Balch, A. L.; Dorn, H . C. Nature 1999, 401, 55.
10. Olmstead, M. M.; Bettencourt-Dias, A.; Duchamp, J. C.; Stevenson, S.; Dorn, H. C.; Balch, A. L. J. Am. Chem. Soc. 2000, 122, 12220.
11. Fowler, P. W.; Manoloupoulus, D. E. An Atlas of Fullerenes; Oxford University Press: Oxford, U.K., 1995; p 254.
12. Zhang, B. L.; Wang, C. Z.; Ho, K. M. Chem. Phys. Lett. 1992, 193, 225.
13. Slanina, Z.; Francois, J.-P.; Bakowies, D.; Thiel, W. J. Mol. Struct. (THEOCHEM) 1993, 279, 213.
14. Bühl, M.; van Wüllen, C. Chem. Phys. Lett. 1995, 247, 63.
15. Osawa, E.; Ueno, H.; Yoshida, M.; Slanina, Z.; Zhao, X.; Nishiyama, M.; Saito, H. J. Chem. Soc., Perkin Trans 2 1998, 943.
16. Sun, G.; Kertesz, M. J. Phys. Chem. A 2000, 104, 7398.
17. Heine, T.; Seifert, G.; Fowler, P. W.; Zerbetto, F. J. Phys. Chem. 1999, 103, 8738.
18. Diederich, F.; Whetten, R. L.; Thielgen, C.; Ettl, R.; Chao, I.; Alvarez, M. M. Science 1991, 254, 1768.
19. Kikuchi, K.; Nakahara, N.; Wakabayashi, T.; Suzuki, S.; Shiromaru, H.; Miyake, Y.; Saito, K.; Ikemoto, I.; Kainosho, M.; Achiba, Y. Nature 1992, 357, 142.
20. Taylor, R.; Langley, J. G.; Dennis, T. J. S.; Kroto, H. W.; Walton, D. R. M. J. Chem. Soc., Chem. Commun. 1992, 1043.
21. Hennrich, F. H.; Michel, R. H.; Fischer, A.; Richard-Schneider, S.; Gilb, S.; Kappes, M. M.; Fuchs, D.; Bürk, M.; Kobayashi, K.; Nagase, S. Angew. Chem., Int. Ed. Engl. 1996, 35, 1732.
22. Wang, C.-R.; Sugai, T.; Kai, T.; Tomiyama, T.; Shinohara, H. Chem. Commun. 2000, 557.
23. Cao, B.; Hasegawa, M.; Okada, K.; Tomiyama, T.; Okazaki, T.; Suenaga, K.; Shinohara, H. J. Am. Chem. Soc. 2001, 123, 9679.
24. Kobayashi, K.; Nagase, S.; Akasaka, T. Chem. Phys. Lett. 1995, 245, 230.
25. Fowler, P. W.; Zerbetto, F. Chem. Phys. Lett. 1986, 131, 144.
26. Kobayashi, K.; Sano, Y.; Nagase, S. J. Comput. Chem. 2001, 22, 1353.
27. ADF 2.3 User's Guide; Chemistry Department, Vrije Universite: Amsterdam, The Netherlands, 1997
28. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 41.
29. Fonseca Guerra, C.; Visser, O.; Snijders, J. G.; te Velde, G.; Baerends, E. J. In Methods and Techniques in Computational Chemistry: METECC-95; Clementi, E., Corongiu, G., Eds.; STEF: Cagliari, Italy, 1995; p 305.
30. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
31. Becke, A. D. J. Chem. Phys. 1986, 84, 4524
32. Becke, A. D. Phys. Rev. 1988, A38, 3098
33. Perdew, J. P. Phys. Rev. 1986, 84, 4524
34. Perdew, J. P. Phys. Rev. 1986, B34, 7406.
35. Snijders, J. G.; Baerends, E. J.; Vernooijs, P. At. Data Nucl. Data Tables 1982, 26, 483.
36. Vernooijs, P.; Snijders, J. G.; Baerends, E. J. Slater type basis functions for the whole periodic system; Internal Report; Free University of Amsterdam: Amsterdam, The Netherland, 1981.
37. Hedberg, K.; Hedberg, L.; Bethune, D. S.; Brown, C. A.; Dorn, H. C.; Johnson, R. D.; de Vries, M. Science 1991, 254, 410.
38. Balch, A.; Olmstead, M. M. Chem. Rev. 1998, 98, 2123.
39. Lee, H. M.; Olmstead, M. M.; Iezzi, E.; Duchamp, J. C.; Dorn, H. C.; Balch, A. L. J. Am. Chem. Soc. 2002, 124, 3494.
40. Electron Distributions and the Chemical Bond; Coppens, P., Hall, M. B., Eds.; Plenum Press: New York, 1981.
41. Roszak, S.; Balasubramanian, K. J. Phys. Chem. A 1997, 101, 2666-2669.
42. Benard, M.; Rohmer, M.-M.; Poblet, J. M. Chem. Rev. 2000, 100, 495.
43. Li, X.; Wang, L.-S. J. Chem. Phys. 1999, 111, 8389.
44. Ziegler, T.; Rauk, A. Theor. Chim. Acta 1977, 46, 1-10.
45. Ziegler, T.; Rauk, A. Inorg. Chem. 1979, 18, 1558-1565.
46. Morokuma, K. J. Chem. Phys. 1971, 55, 1236-1244.
47. Kitaura, K.; Morokuma, K. Int. J. Quantum Chem. 1976, 10, 325-340.
48. Nunzi, F.; Sgamelloti, A.; Re, N.; Floriani, C. Organometallics 2000, 19, 1628.
49. Gonzalez-Blanco, O,; Branchadell, V. Organometallics 1997, 16, 5556.
50. Lee, S. L.; Sun, M. L.; Slanina, Z. Int. J. Quantum Chem. 1996, 60, 355.
51. 3N fragment are not strictly coplanar but the deviation from the planarity is very small.
52. Cage radius is defined as the average distance of all carbons to the center of the fullerene.
53. Yang, S. H.; Pettiette, C. L.; Conceicao, J.; Cheshnowsky, O.; Smalley, R. E. Chem. Phys. Lett. 1987, 139, 233.
54. Brink, C.; Andersen, L. H.; Hvelplund, P.; Mathur, D.; Voldstad, J. D. Chem. Phys. Lett. 1995, 233, 52.
55. Ioffe, I. N.; Boltalina, O. V.; Sidorov, L. N.; Dorn, H. C.; Stevenson, S.; Rice, G. In Fullerenes: Recent Advances in the Chemistry and Physics of Fullerenes and Related Materials; Kadish, K. M., Ruoff, R. S., Eds.; Electrochemical Society: Pennington, NJ, 2000; p 166.