An ab initio quantum chemical study on the structure, stability and polymerization of C28 and its derivatives

Journal of Molecular Structure: THEOCHEM

Volumn 417, Issue 3, 1997, Pages 265-276

  Choho, K ^a   Van De Woude, G ^a   Van Lier, G ^a   Geerlings, P ^a  

^a VRIJE UNIVERSITEIT BRUSSEL   (Belgium)

Author keywords

Ab initio; C28 derivatives; Fullerenes; HSAB; Polymerization

Indexed keywords

EID: 0040200295     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00014-6     Document Type: Article

References (67)

1. N.S. Goroff, Acc. Chem. Res. 29 (1996) 77.
2. T.G. Schmalz, W.A. Seitz, D.J. Klein, G.E. Hite, Chem. Phys. Lett. 130 (1986) 203.
3. H.W. Kroto, J.E. Fischer, D.E. Cox, The Fullerenes, Pergamon Press, Oxford, 1993.
4. A. Hirsch, The Chemistry of the Fullerenes, Organic Chemistry Monograph Series, Georg Thieme, Stutgart, 1994.
5. H. Kuzmany, J. Fink, M. Mehring, S. Roth, Electronic Properties of the Fullerenes, Solid-State Sciences, Springer, Berlin, 1993.
6. J. Cioslowski, Electronic Structure Calculations on Fullerenes and Their Derivatives, Oxford University Press, Oxford, 1995.
7. K. Choho, W. Langenaeker, G. Van de Woude, P. Geerlings, J. Mol. Struct. (Theochem) 338 (1995) 293.
8. K. Choho, W. Langenaeker, G. Van de Woude, P. Geerlings, J. Mol. Struct. (Theochem) 362 (1996) 305.
9. H.W. Kroto, D.R.M. Walton, Chem. Phys. Lett. 214 (1993) 353.
10. G.E. Scuseria, Science 271 (1996) 942.
11. L.A. Paquette, R.J. Ternansky, D.W. Balogh, G.J. Kentgen, J. Am. Chem. Soc. 105 (1983) 5446.
12. T. Guo, M.D. Diener, Y. Chai, M.J. Alford, R.E. Haufler, M. McClure, T. Ohno, J.H. Weaver, G.E. Scuseria, R.E. Smalley, Science 257 (1992) 1661.
13. H.W. Kroto, Nature 318 (1985) 162; 329 (1987) 529.
14. H.W. Kroto, Nature 318 (1985) 162; 329 (1987) 529.
15. D.M. Cox, K.C. Trevor, K.C. Reichmann, A.J. Kaldor, J. Am. Chem. Soc. 108 (1986) 220.
16. H.W. Kroto, D.R.M. Walton, Chem. Phys. Lett. 214 (1993) 353.
17. N. Kurita, K. Kobayashi, H. Kumahora, K. Tago, K. Ozawa, Chem. Phys. Lett. 188 (1992) 181.
18. T. Guo, R.E. Smalley, G.E. Scuseria, J.Chem.Phys. 92 (1993) 352.
19. W.P. Fowler, S.J. Austin, J.P.B. Sandall, J. Chem. Soc. Perkin Trans. 2 (1993) 795.
20. O.D. Häberlen, N. Rösch, B.I. Dunlap, Chem. Phys. Lett. 200 (1992) 418.
21. N. Rösch, O.D. Häberlen, B.I. Dunlap, Angew. Chem. Int. Ed. Engl. 32 (1993) 108.
22. B.I. Dunlap, O.D. Häberlen, N. Rösch, J. Phys. Chem. 96 (1995) 9095.
23. Z.Q. Li, B.L. Gu, R.S. Han, Chem. Phys. Lett. 207 (1993) 41.
24. K. Jackson, E. Kaxiras, M.R. Pederson, Phys. Rev. B 48 (1993) 17 556.
25. K. Jackson, E. Kaxiras, M.R. Pederson, J.Phys. Chem. 98 (1994) 7805.
26. E. Kaxiras, L.M. Zeger, A. Antonelli, Y.-M. Juan, Phys. Rev. B 49 (1994) 8446.
27. D.M. Bylander, L. Kleinman, Phys. Rev. B 47 (1993) 10 967.
28. G.B. Adams, O.F. Sankey, J.B. Page, M. O'Keeffe, Chem. Phys. 176 (1993) 61.
29. (a). R.G. Pearson, J. Am. Chem. Soc. 85 (1963) 3533.
30. (b). J.E. Huheey, Inorganic Chemistry, 3rd edn., Harper and Row Publishers, New York, 1983, p.312.
31. C.A. Mirkin, W.B. Caldwell, Tetrahedron 52 (1996) 5113.
32. (a). L. Marques, J.L. Hodeau, M. Perroux, Proc. Electrochem. Soc. 95 (1995) 906.
33. (b). V.A. Davydov, G.A. Dubitsky, L.S. Kahevarova, S.A. Plotyanskaya, M.V. Korbov, V. Agafonov, R. Ceolin, H. Szwarc, Proc. Electrochem. Soc. 95 (1995) 964.
34. S. Pekker, L. Forro, L. Mihaly, A. Janossy, Solid State Comm. 90 (1994) 349.
35. P.W. Stephens, G. Bortel, G. Faigel, M. Tegze, A. Janossy, S. Pekker. G. Oszlanyi, L. Forro, Nature 370 (1994) 636.
36. P.R. Surjan, K. Nemeth, Solid State Commun. 92 (1994) 407.
37. J. Kurti, K. Nemeth, Chem. Phys. Lett. 256 (1996) 119.
38. J.R. Morton, K.F. Preston, P.J. Krusic, S.A. Hill, E. Wasserman, J. Am. Chem. Soc. 114 (1992) 5454.
39. P.N. Keizer, J.R. Morton, K.F. Preston, P.J. Krusic, J. Chem. Soc. Perkin Trans. 2 (1993) 1041.
40. S. Osawa, E. Osawa, M. Harada, J. Org. Chem. 61 (1996) 257.
41. M.R. Pederson, N. Laouini, Phys. Rev. B 48 (1993) 2733.
42. L. Zeger, E. Kaxiras, Phys. Rev. Lett. 70 (1993) 2920.
43. E. Benedek, S. Galvani, S. Sanguinetti, S. Serra, Chem. Phys. Lett. 244 (1995) 339.
44. M.R. Pederson, Electronic Properties of Solids Using Cluster Methods, in: T.A. Kaplan, S.D. Mahanti (Eds.), Proc. Summer School 1994, Plenum, New York, N.Y., 1995, p. 11-130.
45. E. Kaxiras, K. Jackson, M.R. Pederson, Chem. Phys. Lett. 225 (1994) 448.
46. W.J. Hehre, L. Radom, J.A. Pople, J. Am. Chem. Soc. 94 (1972) 1496.
47. W.J. Hehre, R. Ditchfield, L. Radom, J.A. Pople, J. Am. Chem. Soc. 92 (1970) 4796.
48. M. Feyreisen, M. Gulowski, J. Simon, J. Almlöf, J. Chem. Phys. 96 (1992) 2926.
49. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
50. R.S. Mulliken, J. Phys. Chem. 23 (1955) 1833.
51. G.P. Misra, A.B. Sannigrahi, J. Mol. Struct. (Theochem) 361 (1996) 63.
52. W.J. Hehre, R.F. Stewart, J.A. Pople, J. Chem. Phys. 51 (1969) 2657.
53. R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
54. R.G. Parr, R.G. Pearson, J. Am. Chem. Soc. 105 (1983) 7512.
55. T. Koopmans, Physica 1 (1934) 104.
56. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision.B.4, Gaussian Inc., Pittsburgh, PA, 1995.
57. Unichem, Cray Research Inc., Eagon, MN. 1994.
58. F. De Proft, W. Langenaeker, P. Geerlings, J. Phys. Chem. 97 (1993) 1826.
59. P. Geerlings, F. De Proft, W. Langenaeker, in: M. Springborg (Ed.), Density Functional Methods: Applications in Chemistry and Material Science, John Wiley, 1996, in press.
60. (a). R.G. Pearson, J. Am. Chem. Soc. 110 (1988) 7684.
61. (b). R.G. Pearson, Inorg. Chem. 27 (1988) 734.
62. (c). R.G. Pearson, J. Org. Chem., 54 (1989) 1423.
63. S. Damoun, W. Langenaeker, G. Van de Woude, P. Geerlings, J. Phys. Chem. 99 (1995) 12151.
64. K. Choho, G. Van Lier, G. Van de Woude, P. Geerlings, J. Chem. Soc., Perkin Trans. 2 (1996) 1723.
65. G. Van Lier, B. Safi, P. Geerlings, J. Phys. Chem. Solids, in press.
66. (a). T.L. Cottrell, The Strengths of Chemical Bonds, Butterworths, London, 2nd edn., 1958.
67. (b). L. Pauling, The Nature of the Chemical Bond, Cornell University Press, Ithaca, N.Y., 3rd edn., 1960.