The valence bond study for benzenoid hydrocarbons of medium to infinite sizes

Journal of Physical Chemistry A

Volumn 106, Issue 11, 2002, Pages 2592-2597

  Gao, Yi ^a   Liu, Chun Gen ^a   Jiang, Yuan Sheng ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

VALENCE BONDS;

CHEMICAL BONDS; ELECTRONIC STRUCTURE; ENERGY GAP; GROUND STATE; LINEAR EQUATIONS; MATHEMATICAL MODELS;

AROMATIC HYDROCARBONS;

EID: 0037149764     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp012057t     Document Type: Article

References (70)

1. Cioslowski, J. Theor. Chim. Acta 1989, 75, 271.
2. (a) Garavelli, M.; Smith, B.R.; Bearpark, M.J.; Bernardi, F.; Olivucci, M.; Robb, M.A. J. Am. Chem. Soc. 2000, 122, 5568.
3. (b) Jolibois, F.; Bearpark, M.J.; Klein, S.; Olivucci, M.; Robb, M.A. J. Am. Chem. Soc. 2000, 122, 5801.
4. (c) Bearpark, M.J.; Celani, P.; Jolibois, F.; Olivucci, M.; Robb, M.A.; Bernardi, F. Mol. Phys. 1999, 96, 645.
5. Alexander, S.A.; Schmalz, T.G. J. Am. Chem. Soc. 1987, 109, 6933.
6. (a) Said, M.; Maynau, D.; Malrieu, J.P.; Bach, M.A.G. J. Am. Chem. Soc. 1984, 106, 571.
7. (b) Said, M.; Maynau, D.; Malrieu, J.P. J. Am. Chem. Soc. 1984, 106, 580.
8. (c) Guihery, N.; Amor, N.B.; Maynau, D.; Malrieu, J.P. J. Chem. Phys. 1996, 104, 3701.
9. (a) Li, S.; Jiang Y., J. Am. Chem. Soc. 1995, 117, 8401.
10. (b) Wu, J.; Jiang, Y. J. Comput. Chem. 2000, 21, 856.
11. (a) Klein, D.J.; Garcia-Bach, M.A. Phys. Rev. 1979, B19, 877.
12. (b) Hite, G.E.; Metropoulos, A.; Klein, D.J.; Schmalz, T.G.; Seitz, W.A. Theor. Chim. Acta 1986, 69, 369.
13. (a) Huse, D.A.; Elser, V. Phys. Rev. Lett. 1988, 60, 2531.
14. (b) Liang, S.; Doucot, B.; Anderson, P.W. Phys. Rev. Lett. 1988, 61, 365.
15. (a) Barford, W.; Bursill, R.J. Chem. Phys. Lett. 1997, 268, 535.
16. (b) Barford, W.; Bursill, R.J. Synth. Met. 1997, 85, 1155.
17. (c) Bursill, R.J.; Barford, W.; Daly, H. Chem. Phys. 1999, 243, 35.
18. (a) Flocke, N.; Schmalz, T.G. Chem. Phys. Lett. 1998, 298, 71.
19. (b) Flocke, N.; Schmalz, T.G.; Klein, D.J. J. Chem. Phys. 1998, 109, 873.
20. White, S.R. Phys. Rev. Lett. 1992, 69, 2863.
21. White, S.R. Phys. Rev. B 1993, 48, 10345.
22. White, S.R.; Huse, D.H. Phys. Rev. B 1993, 48, 3844.
23. Fano, G.; Ortolani, F.; Ziosi, L. J. Chem. Phys. 1998, 108, 9246.
24. Nishimoto, S.; Takahashi, M.; Ohta, Y. Physica B 2000, 281 & 282, 953.
25. Ramasesha, S.; Pati, S.K.; Krishnamurthy, H.R.; Shuai, Z.; Bredas, J.L. Phys. Rev. B 1996, 54, 7598.
26. Shuai, Z.; Bredas, Z.L.; Szxena, A.; Bishop, A.R. J. Chem. Phys. 1998, 109, 2549.
27. Miguel, B.; Guihery, N.; Malrieu, J.P.; Wind, P. Chem. Phys. Lett. 1998, 294, 49.
28. Xiang, T. Phys. Rev. B 1996, 53, R10445.
29. White, S.R.; Scalapino, D.J. Phys. Rev. Lett. 1998, 80, 1272.
30. Heinze, H.H.; Gorling, A.; Rosch, N. J. Chem. Phys. 2000, 113, 2088.
31. Henelius, P. Phys. Rev. B 1999, 60, 9561.
32. Bursill, R.J. Phys. Rev. B 1999, 60, 1643.
33. (a) Malrieu, J.P.; Mayneu, D. J. Am. Chem. Soc. 1982, 104, 3021.
34. (b) Maynau, D.; Malrieu, J.P. J. Am. Chem. Soc. 1982, 104, 3029.
35. (c) Malrieu, J.P.; Maynau, D.; Daudey, J.P. Phys. Rev. B 1984, 30, 1817.
36. Herndon, W.C.; Ellzey, M.L., Jr. J. Am. Chem. Soc. 1974, 96, 6631.
37. Maynau, D.; Said, M.; Malrieu, J.P. J. Am. Chem. Soc. 1983, 105, 5244.
38. White, S.R.; Noack, R.M.; Scalapino, D.J. Phys. Rev. Lett. 1994, 73, 886.
39. Notario, R.; Abboud, J.M. J. Phys. Chem. A 1998, 102, 5290.
40. Roncali, J. Chem. Rev. 1997, 97, 173.
41. Clar, E. Polycyclic Hydrocarbons; Academic Press: London, 1964; Vols. 1, 2.
42. Trinajstic, N.; Schmalz, T.G.; Zivkovic, T.P.; Nikolic, S.; Hite. G.E.; Klein, D.J.; Seitz, W.A. New J. Chem. 1991, 15, 27.
43. Kertesz, M.; Lee, Y.S.; Stewart, J.J.P. Int. J. Quantum Chem. 1989, 35, 305.
44. Burdett, J.K. Prog. Solid State Chem. 1984, 15, 173.
45. Lowe, J.P.; Kafafi, S.A.; LaFemina, J.P. J. Phys. Chem. 1986, 90, 6602.
46. Gyul'maliev, A.M. Zh. Fiz. Khim. 1986, 60, 1682.
47. Yoshizawa, K.; Yahara, K.; Tanaka, K.; Yamabe, T. J. Phys. Chem. B 1998, 102, 498.
48. Bethe, H.A. Z. Phys. 1931, 71, 205.
49. Dewar, M.J.S.; Trinajstic, N.J. J. Chem. Soc. A 1971, 1220.
50. Orloff, M.K. J. Chem. Phys. 1967, 47, 235.
51. Ma, J.; Li, S.; Jiang, Y. J. Phys. Chem. A 1997, 101, 4770.
52. Clar, E. The Aromatic Sextet; Wiley: New York, 1972.
53. (a) Randic, E.M. Tetrahedron 1975, 31, 1477.
54. (b) Randic, E.M. Terrahedron 1974, 30, 2067.
55. (a) Hosoya, H.; Yamaguchi, T. Tetrahedron Lett. 1975, 52, 4659.
56. (b) Hosoya, H.; Shobu, M.; Takano, K.; Fujii, Y. Pure Appl. Chem. 1983, 55, 269.
57. (c) Hosoya, H. Top. Curr. Chem. 1990, 153, 255.
58. Polansky, O.E.; Derflinger, G. Int. J. Quantum Chem. 1967, 1, 379.
59. Jiang, Y.; Zhang, H. Theor. Chim. Acta 1989, 75, 279.
60. (a) Zhu, H.; Jiang, Y. Chem. Phys. Lett. 1992, 193, 446.
61. (b) Jiang, Y.; Zhu, H.; Wang, G. J. Mol. Struct. 1993, 297, 327.
62. Morgenroth, F.; Reuther, E.; Mullen K. Angew. Chem., Int. Ed. Engl. 1997, 36, 631.
63. Suresh, C.H.; Gadre, S.R. J. Org. Chem. 1999, 64, 2505.
64. Müller, M.; Petersen J.; Strohmaier, R.; Günther, C.; Karl, N.; Müllen, K. Angew. Chem., Int. Ed. Engl. 1996, 35, 886.
65. Iyer, V.; Wehmeier, M.; Brand, J.; Keegstra, M.; Müllen, K. Angew. Chem., Int. Ed. Engl. 1997, 36, 1604.
66. John, J.A.; Tour, J.M. J. Am. Chem. Soc. 1994, 116, 5011.
67. John, J.A.; Tour, J.M. Tetrahedron 1997, 53, 15515.
68. Müllen, K.; Wegner, G. Electronic Materials; Wiley-VCH: Weingeim, 1998; p V.
69. Berresheim, A.J.; Müller, M.; Müllen K. Chem. Rev. 1999, 99, 1747.
70. Marin, R.E.; Diederich, F. Angew. Chem., Int. Ed. Engl. 1999, 38, 1350.