Application of the valence bond mixing configuration diagrams to hypervalency in trihalide anions: A challenge to the-rundle-pimentel model

Journal of Physical Chemistry A

Volumn 112, Issue 50, 2008, Pages 13045-13052

  Braïda, Benoît ^a   Hiberty, Philippe C ^b  

^a LABORATOIRE DE CHIMIE THÉORIQUE   (France)

^b UNIVERSITÉ PARIS SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DISSOCIATION; FLUORINE; FUNCTIONS; NEGATIVE IONS; ORGANIC POLYMERS; WAVE FUNCTIONS;

AB INITIO; BONDING CHARACTERS; CCSD (T) CALCULATIONS; DISSOCIATION PRODUCTS; LEWIS STRUCTURES; RESONANCE ENERGIES; SINGLE PARAMETERS; TRIHALIDE ANIONS; TRIPLET ENERGIES; VALENCE BOND STRUCTURES; VALENCE BONDS;

IONS;

EID: 58149175653     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp803808e     Document Type: Article

References (66)

1. Shaik, S. S. J. Am. Chem. Soc. 1981, 103, 3692.
2. Shaik, S.; Shurki, A. Angew. Chem., Int. Ed. 1999, 38, 586.
3. Shaik, S.; Hiberty, P. C. Adv. Quantum Chem. 1995, 26, 99.
4. Pross, A. Theoretical and Physical Principles of Organic Reactivity: John Wilev and Sons, Inc.: New York, 1995; pp83-124 and 235-290.
5. Shaik, S.; Hiberty, P. C. Rev. Comput. Chem. 2004, 20, 1.
6. Shaik, S.; Hiberty, P. C. A Chemist's Guide to Valence Bond Theory; Wiley Interscience: New York, 2007.
7. Maître, P.; Hiberty, P. C.; Ohanessian, G.; Shaik, S. S. J. Phys. Chem. 1990, 94, 4089.
8. (a) Sini, G.; Hiberty, P. C.; Shaik, S. S. J. Chem. Soc., Chem. Commun. 1989, 772.
9. (b) Sini, G.; Ohanessian, G.; Hiberty, P. C.; Shaik, S. S. J. Am. Chem. Soc. 1990, 112, 1407.
10. For a different model of hypervalency of silicon vs carbon, see: (a) Pierrefixe, S. C. A. H. Struct. Chem. 2007, 18, 813.
11. (b) Pierrefixe, S. C. A. H.; Guerra, C. F.; Bickelhaupt, F. M. Chem. Eur. J. 2008, 14, 819.
12. Sini, G.; Maître, P.; Hiberty, P. C.; Shaik, S. S. Inorg. Chem. 1990, 29, 3047.
13. Ault, B. S.; Andrews, L. J. Am. Chem. Soc. 1976, 98, 1591.
14. Ault, B. S.; Andrews, L. Inorg. Chem. 1977, 16, 2024.
15. (a) Ault, B. S.; Andrews, L. J. Chem. Phys. 1976, 64, 4853.
16. (b) Ault, B. S.; Andrews, L. J. Am. Chem. Soc. 1975, 97, 3824.
17. (c) Evans, J. C.; Lo, G. Y.-S. J. Chem. Phys. 1966, 44, 3638.
18. (a) Person, W. B.; Anderson. G. R.; Fordemwalt, J. N.; Stammreich. H.; Forneris, R. J. Chem. Phys. 1961, 35, 908.
19. (b) Kiefer, W.; Bernstein, H. J. Chem. Phys. Lett. 1972, 15, 5.
20. (c) Parret, F. W.; Tailor, N. J. J. Inorg. Nucl. Chem. 1970, 32, 2458.
21. (d) Gabes, W.; Gerding, H. J. Mol. Struct. 1972, 14, 267.
22. (a) Mohmmad, M. R.; Sherman, W. F. J. Mol. Struct. 1984, 115, 27.
23. (b) Loos, K. R.; Jones, A. C. J. Chem. Phys. 1974, 78, 2306.
24. Bogaard, M. P.; Peterson, J.; Rae, A. D. Acta Crvstallogr., Sect. B 1981, 37, 1357.
25. (a) Cotton, F. A.; Lewis, G. E.; Schwetzer, W. Inorg. Chem. 1986, 25, 3528, and references therein.
26. (b) Rosshirt, E. F.; Frey, F.; Boysen, H.; Jagodzinski, H. Acta Crystallogr., Sect. B 1985, 41, 66.
27. Hogness, T. R.; Harkness, R. W. Phys. Res. 1928, 32, 784.
28. Melton, C. E.; Ropp, G. A.; Rudolph, P. S. J. Chem. Phys. 1958, 29, 968.
29. Sides, G. D.; Tiernan, T. O.; Hanrahan, R. J. J. Chem. Phys. 1976, 65, 1966.
30. Tuinman, A. A.; Gakh, A. A.; Hinde, R. J.; Compton, R. N. J. Am. Chem. Soc. 1999, 121, 8397.
31. Do, K.; Klein, T. P.; Pommerening, C. A.; Sunderlin, L. S. J. Am. Soc. Mass Spectrom. 1997, 8, 688.
32. Nizzi, K. E.; Pommerening, C. A.; Sunderlin, L. S. J. Phys. Chem. A 1998, 102, 7674.
33. Artau, A.; Nizzi, K. E.; Hill, B. T.; Sunderlin, L. S.; Wenthold, P. G. J. Am. Chem. Soc. 2000, 122, 10667.
34. Keil, F.; Ahlrichs, R. J. Am. Chem. Soc. 1976, 98, 4787.
35. Pauling, L. The Nature of the Chemical Bond, 3rd ed.; Cornell University Press: Ithaca, NY, 1960; p 145.
36. Reed, A. E.; Schleyer, P. v. R. J. Am. Chem. Soc. 1990, 112, 1434, and references therein.
37. (a) Hach, R. J.; Rundle, R. E. J. Am. Chem. Soc. 1951, 73, 4321.
38. (b) Pimentel, C. G. J. Chem. Phys. 1951, 19, 446.
39. Munzarova, M. L.; Hoffmann, R. J. Am. Chem. Soc. 2002, 124, 4787.
40. Braïda, B.; Hiberty, P. C. J. Am. Chem. Soc. 2004, 126, 14890.
41. (a) Hiberty, P. C.; Flament, J. P.; Noizet, E. Chem. Phys. Lett. 1992, 189, 259.
42. (b) Hiberty, P. C.; Humbel, S.; Byrman, C. P.; van Lenthe, J. H. J. Chem. Phys. 1994, 101, 5969.
43. (c) Hiberty, P. C.; Shaik, S. Theor. Chem. Acc. 2002, 108, 255.
44. (d) Hiberty, P. C.; Shaik, S. J. Comput. Chem. 2007, 28, 185.
45. (a) Rumer, G. Nachr. Ges. Wiss. Goettingen, Math.-Phys. Kl. 1932, 337.
46. (b) Pauncz, R. Spin Eigenfunctions; Plenum Press: New York, 1979.
47. (a) Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
48. (b) Kendall, R. A.; Dunning, T. H., Jr.; Harrison, R. J. J. Chem. Phys. 1992, 96, 6796.
49. (c) Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358.
50. Peterson, K. A.; Figgen, D.; Gall, E.; Stoll, H.; Dolg, M. J. Chem. Phys. 2003, 119, 11113.
51. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian, Inc.: Pittsburgh, PA, 1998.
52. (a) Song, L.; Wu, W.; Mo, Y.; Zhang, Q. XMVB: An Ah Initio Nonorthogonal Valence Bond Program; Xiamen University: Xiamen, China, 1999.
53. (b) Song, L.; Mo, Y.; Zhang, Q.; Wu, W. J. Comput. Chem. 2005, 26, 514.
54. (a) Clark, T. J. Am. Chem. Soc. 1988, 110, 1672.
55. (b) Gill, P. M. W.; Radom, L. J. Am. Chem. Soc. 1988, 110, 4931.
56. (c) Braïda, B.; Hiberty, P. C. J. Phys. Chem. A 2000, 104, 4628.
57. (d) Braïda, B.; Lauvergnat, D.; Hiberty, P. C. J. Chem. Phys. 2001, 115, 90.
58. -, see ref 28.
59. Shaik. S.; Wu, W.; Dong, K.; Song, L.; Hiberty, P. C. J. Phys. Chem. A 2000, 105, 8226.
60. (a) Shaik, S.; Maître, P.; Sini, G.; Hiberty, P. C. J. Am. Chem. Soc. 1992, 114, 7861.
61. (b) Lauvergnat, D.; Hiberty, P. C. J. Mol. Struct. (THEOCHEM) 1995, 338, 283.
62. (c) Hiberty, P. C.; Ramozzi, R.; Wu, W.; Shaik, S. Faraday Discuss. 2007, 135, 261.
63. Shaik. S.; Danovich, D.; Silvi, B.; Lauvergnat, D.; Hiberty, P. C. Chem. Eur. J. 2005, 11, 6358.
64. Hiberty, P. C.; Megret, C.; Song, L.; Wu, W.; Shaik, S. J. Am. Chem. Soc. 2006, 128, 2836.
65. Gadea, F. X.; Mavnau, D.; Malrieu, J. P. Int. J. Quantum Chem. 1984, 26, 1.
66. Su, P.; Song, W.; Wu, W.; Shaik, S.; Hiberty, P. C. J. Phys. Chem. A 2008, 112, 2988.