Molecular structure of free molecules of the fullerene C70 from gas- phase electron diffraction

Journal of the American Chemical Society

Volumn 119, Issue 23, 1997, Pages 5314-5320

  Hedberg, Kenneth ^a   Hedberg, Lise ^a   Bühl, Michael ^b   Bethune, Donald S ^c   Brown, C A ^c   Johnson, Robert D ^c,d  

^a OREGON STATE UNIVERSITY   (United States)

^b UNIVERSITY OF ZURICH   (Switzerland)

^c IBM ALMADEN RESEARCH CENTER   (United States)

^d IBM T J WATSON RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FULLERENE;

ARTICLE; CHEMICAL STRUCTURE; ELECTRON DIFFRACTION; GAS ANALYSIS; MOLECULAR MODEL; STRUCTURE ANALYSIS; THEORY;

EID: 0030872955     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja970110e     Document Type: Article

References (38)

1. Hedberg, K.; Hedberg, L.; Bethune, D. S.; Brown, C. A.; Dorn, H. C.; Johnson, R. D.; deVries, M. Science 1991, 254, 410.
2. Scuseria, G. Chem. Phys. Lett. 1991, 180, 451.
3. 60.
4. McKenzie, D. R.; Davis, C. A.; Cockayne, D. J. H.; Muller, D. A.; Vassallo, A. M. Nature 1992, 355, 622.
5. Nikolaev, A. V.; Dennis, T. J. S.; Prassides, K.; Soper, A. K. Chem. Phys. Lett. 1994, 223, 143.
6. Roth, G.; Adelmann, P J. Phys. I 1992, 2 1541.
7. Summarized in: Cioslowski, J. Electronic Structure Calculations on Fullerenes and Their Derivatives; Oxford University Press: New York, 1992; Chapter 4.
8. For example, see the following and references cited therein. (a) Hnyk, D.; Hofmann, M.; Schleyer, P. V. R.; Bühl, M.; Rankin, D. W. H. J. Phys. Chem. 1996, 100, 3434. (b) Brain, P. T.; Rankin, D. W. H.; Robertson, H. E.; Greatrex, R.; Fox, M. A.; Nikrahi, A.; Bühl, M. Inorg. Chem. In press.
9. For example, see the following and references cited therein. (a) Hnyk, D.; Hofmann, M.; Schleyer, P. V. R.; Bühl, M.; Rankin, D. W. H. J. Phys. Chem. 1996, 100, 3434. (b) Brain, P. T.; Rankin, D. W. H.; Robertson, H. E.; Greatrex, R.; Fox, M. A.; Nikrahi, A.; Bühl, M. Inorg. Chem. In press.
10. 2 is a mean square vibrational amplitude. See: Kuchitsu, K.; Cyvin, S. J. In Molecular Structures and Vibrations; Cyvin, S. J., Ed.; Elsevier: Amsterdam, 1972; Chapter 12.
11. Gundersen, G.; Hedberg, K. J. Chem. Phys. 1969, 51, 2500.
12. Hedberg, L. Abstracts, 5th Austin Symposium on Gas Phase Molecular Structure, Austin, Texas, 1974, No. 37.
13. Ross, A. W.; Fink, M.; Hilderbrandt, R. I. International Tables for Crystallography; International Union of Crystallography; Kluwer: Boston, Dordrecht, London.
14. For standard methods and basis sets see: Hehre, W. J.; Radom, L.; Schleyer, P. V. R.; Pople, J. A. Ab initio Molecular Orbital Theory; Wiley: New York, 1986.
15. For example: (a) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Academic Press: Oxford, 1989. (b) Seminario, J. M.; Politzer, P., Eds. Modern Density Functional Theory; Elsevier: Amsterdam, 1995.
16. For example: (a) Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Academic Press: Oxford, 1989. (b) Seminario, J. M.; Politzer, P., Eds. Modern Density Functional Theory; Elsevier: Amsterdam, 1995.
17. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
18. Perdew, J. P. Phys. Rev. B 1986, 33, 8822; 1986, 34, 7406.
19. Perdew, J. P. Phys. Rev. B 1986, 33, 8822; 1986, 34, 7406.
20. Treutler, O.; Ahlrichs, R. J. Chem. Phys. 1995, 102, 346.
21. (a) Ditchfield, R. Mol. Phys. 1974, 27, 789.
22. (b) Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
23. Häser, M.; Ahlrichs, R.; Baron, H. P.; Weiss, P.; Horn, H. Theor. Chim. Acta 1992, 83, 455.
24. Dunning, T. H. J. Chem. Phys. 1979, 53, 2823.
25. (a) Taylor, R.; Hare, J. P.; Abdul-Sala, A. K.; Kroto, H. W. J. Chem. Soc., Chem. Commun. 1990, 1423.
26. (b) Ajio, H.; Alvarez, M. M.; Anz, S. J.; Beck, R. D.; Diederich, F.; Fostiropoulos, K.; Huffman, D. R.; Krätschmer, W.; Rubin, Y.; Shriver, K. E.; Sensharma, D.; Whetten, R. L. J. Phys. Chem. 1990, 94, 8630.
27. Saunders, M.; Jimeniz-Vazques, H. A.; Cross, R. J.; Mroczkowski, S.; Freedberg, D.; Anet, F. A. L. Nature 1994, 367, 256.
28. Schleyer, P. V. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. v. E. J. Am. Chem. Soc. 1996, 118, 6317.
29. Bühl, M.; v. Wüllen, C. Chem. Phys. Lett. 1995, 247, 63. The BP86/ TZP geometry was used in this study, but no structural details are given.
30. Ahlrichs, R.; Bär, M.; Häser, M.; Horn, H.; Kölmel, C. Chem. Phys. Lett. 1989, 162, 165.
31. 70 overlap extensively, giving rise to high correlations among them that prevent accurate measurement.
32. Bastiansen, O.; Trætteberg, M. Acta Crystallogr. 1960, 13, 1108.
33. Bartell, L. S. In Molecular Structure by Diffraction Methods; Specialist Periodical Reports, Vol. 5, Chapter 4, The Chemical Society: London, 1975.
34. Brunvoll, J. Personal communication.
35. These uncertainties are dimensionally similar to the parameters with which they are associated, but their magnitudes have little to do with the true uncertainties of the predicates. The choice of magnitudes is determined by the desired restriction of parameter-value movement and by the way that the predicate values are handled by the least-squares program for refinement.
36. For example, see: (a) Pasquerello, A.; Schlüter, M.; Haddon, R. C. Science 1992, 257, 1660. (b) Pasquerello, A.; Schlüter, M.; Haddon, R. C. Phys. Rev. A 1993, 47, 1783.
37. For example, see: (a) Pasquerello, A.; Schlüter, M.; Haddon, R. C. Science 1992, 257, 1660. (b) Pasquerello, A.; Schlüter, M.; Haddon, R. C. Phys. Rev. A 1993, 47, 1783.
38. Bühl, M.; Thiel, W.; Jiao, H.; Schleyer, P. V. R.; Saunders, M.; Anet, F. A. L. J. Am. Chem. Soc. 1994, 116, 6005.