Second-order Jahn-Teller distortions in group 17 fluorides EF3 (E = Cl, Br, I, and At). Large relativistic bond angle changes in AtF3

Journal of Physical Chemistry

Volumn 100, Issue 8, 1996, Pages 2968-2973

  Schwerdtfeger, Peter ^a  

^a UNIVERSITY OF AUCKLAND   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000925871     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9526105     Document Type: Article

References (94)

1. (a) Bader, R. F. W. Mol. Phys. 1960, 3, 137.
2. (b) Bader, R. F. W. Can. J. Chem. 1962, 40, 1164.
3. (c) Liehr, A. D. J. Phys. Chem. 1963, 67, 389.
4. (d) Liehr, A. D. J. Phys. Chem. 1963, 67, 471.
5. (e) Pearson, R. J. Phys. Chem. Soc. 1969, 91, 1252.
6. (f) Pearson, R. J. Phys. Chem. Soc. 1969, 91, 4947.
7. (g) Pearson, R. J. Chem. Phys. 1970, 52, 2167.
8. Burdett, J. K. Chem. Soc. Rev. 1978, 507.
9. (a) Bartell, L. S. J. Chem. Educ. 1968, 45, 754.
10. (b) Pearson, R. J. Am. Chem. Soc. 1969, 91, 4947.
11. Besides the SOJT effect, there are several other different models in use for the rationalization of a T-shaped minimum structure for the group 17 fluorides: (i) the theory of repulsion of valent pairs of electrons (TRVPE or VSEPR model) (Gillespie, R.J. Molecular Geometry; van Nostrand-Reinhold: London, 1972.
12. Gillespie, R. J.; Hargittai, I. The VSEPR Model of Molecular Geometry; Allyn and Bacon: Boston, 1991.);
13. the Pearson rules (Pearson, R. G. Symmetry Rules for Chemical Reactions; Wiley- Interscience: New York, 1976);
14. and (iii) analyzing electron density distributions Bader, R. F. W.; et al. J. Am. Chem. Soc. 1984, 106, 1594.
15. MacDougall, P. J. Inorg. Chem. 1986, 25, 4400.
16. Burbank, R. D.; Bensey, F. N. J. Chem. Phys. 1953, 21, 602.
17. Schwerdtfeger, P.; Boyd, P. D. W.; Fischer, T.; Hunt, P.; Liddell, M. J. Am. Chem. Soc. 1994, 116, 9620.
18. Pyykkö, P. Chem. Rev. 1988, 88, 563.
19. Schwerdtfeger, P.; Heath, G. A.; Dolg, M.; Bennett, M. A. J. Am. Chem. Soc. 1992, 114, 7518.
20. Dolg, M.; Küchle, W.; Stoll, H.; Preuss, H.; Schwerdtfeger, P. Mol. Phys. 1991, 74, 1265.
21. Pisani, L.; Clementi, E. J. Chem. Phys. 1994, 101, 3079.
22. (a) Schwerdtfeger, P.; Boyd, P. D. W.; Brienne, S.; Burrell, A. K. Inorg. Chem. 1992, 31, 3411.
23. (b) Hunt, T.; Schwerdtfeger, P. Inorg. Chem., in press.
24. Schwerdtfeger, P.; Boyd, P. D. W.; Burrell, A. K.; Robinson, W. T.; Taylor, M. J. Inorg. Chem. 1990, 29, 3593.
25. (a) Schwarz, W. H. E.; Rutkowski, A.; Collignon, G. In The Effects of Relativity on Atoms, Molecules and the Solid State; Wilson, S., Grant, I. P., Gyorffy, B. L., Eds.; Plenum Press: New York, 1991. These authors argue that there is in general a low sensitivity of bond angles to spin-orbit coupling, which has been neglected in our work (see also ref 13).
26. (b) Collignon, G. Thesis, Siegen, 1989.
27. 2: (a) Pelissier, M. Thesis, Universite Paul Sabatier, Toulouse, 1980.
28. (b) Hafner, P.; Habitz, P.; Ishikawa, Y.; Wechsel-Trakowski, E.; Schwarz, W. H. E. Chem. Phys. Lett. 1981, 80, 311.
29. (c) Schwerdtfeger, P.; Silberbach, H.; Miehlich, B. J. Chem. Phys. 1989, 90, 762.
30. (d) Dyall, K. G. J. Chem. Phys. 1991, 96, 1210.
31. Minyaev, R. M. Chem. Phys. Lett. 1992, 196, 203.
32. Pettersson, L. G.; Siegbahn, P. E. M.; Gropen, O. Mol. Phys. 1983, 48, 871.
33. Jasien, P. G. Chem. Phys. Lett. 1992, 188, 135.
34. Scharf, P.; Ahlrichs, R. Chem. Phys. 1985, 100, 237.
35. (a) Kar, T.; Marcos, E. S. Chem. Phys. Lett. 1992, 192, 14.
36. (b) Magnusson, E. J. Am. Chem. Soc. 1990, 112, 7940.
37. (c) Carpenter, J. E.; McGrath, M. P.; Hehre, W. J. J. Am. Chem. Soc. 1989, 111, 6154.
38. (d) Maclagan, R. G. A. R. Aust. J. Chem. 1988, 41, 527.
39. (e) Pietro, W. J.; Frankl, M. M.; Hehre, W. J.; DeFrees, D. J.; Pople, J. A.; Binkley, J. S. J. Am. Chem. Soc. 1982, 104, 5039.
40. (f) Sakai, Y.; Tatewaki, H.; Huzinaga, S. J. Comput. Chem. 1981, 2, 108.
41. (g) Sakai, Y.; Tatewaki, H.; Huzinaga, S. Int. J. Quantum Chem., Symp. 1980, 14, 107.
42. (h) Breeze, A.; Cruickshank, D. W.; Armstrong, D. R. J. Chem. Soc., Faraday Trans. 2 1972, 2144.
43. (i) Guest, M. F.; Hall, M. B.; Hillier, I. H. J. Chem. Soc., Faraday Trans. 2 1973, 1829.
44. (j) Collins, J. B.; Schleyer, P.; Binkley, R.; Pople, J. A. J. Chem. Phys. 1976, 64, 5142.
45. (k) Gordon, M. N.; Binkley, J. S.; Pople, J. A.; Pietro, W. J.; Hehre, W. J. J. Am. Chem. Soc. 1982, 104, 2797.
46. (l) Magnusson, E. J. Comput. Chem. 1993, 14, 54.
47. Minyaev, R. M. Russ. J. Phys. Chem. 1992, 66, 1208.
48. Gropen, O.; Wisloff-Nilssen, E. THEOCHEM 1982, 88, 243.
49. Pershin, V. L.; Boldyrev, A. I. THEOCHEM 1987, 150, 171.
50. Marsden, C. J. J. Chem. Soc., Chem. Commun. 1985, 786.
51. Dobbs, K. D.; Hehre, W. J. J. Comput. Chem. 1986, 7, 359.
52. Binning, R. C.; Curtiss, L. A. J. Comput. Chem. 1990, 11, 1207.
53. Gutzev, G. L.; Smolyar, A. E. Chem. Phys. Lett. 1980, 71, 296.
54. Boldyrev, A.; Zhdankin, V. V.; Simons, J.; Stang, P. J. J. Am. Chem. Soc. 1992, 114, 10569.
55. Bartell, L. S.; Gavezotti, A. THEOCHEM 1983, 91, 331.
56. (a) Smith, D. F. J. Chem. Phys. 1953, 21, 609.
57. (b) Smith, D. F. Phys. Rev. 1953, 86, 608.
58. Magnuson, D. W. J. Chem. Phys. 1957, 27, 223.
59. Callomon, J. H.; Hirota, E.; Kuchitsu, K.; Lafferty, W. J.; Maki, A. G.; Pote, C. S. Structure Data on Free Polyatomic Molecules; Landoldt-Börnstein, New Series, Group II, Vol. 7; Hellwege, K. H., Hellwege, A. M., Eds.; Springer Press: Berlin, 1976.
60. Berei, K.; Eberle, S. H.; Kirby, H. W.; Münzel, H.; Rössler, K.; Seidel, A.; Vasaros, L. In Gmelin Handbook of Inorganic Chemistry: Astatine, Kugler, H. K., Keller, C., Eds.; Springer: Berlin, 1985.
61. (a) Matsuoka, O. J. Chem. Phys. 1992, 97, 2271.
62. (b) Pyykkö, P.; Lohr, L. Inorg. Chem. 1981, 20, 1950.
63. (c) Kellö, V.; Sadlej, A. J. Theor. Chim. Acta 1992, 83, 351.
64. Küchle, W.; Dolg, M.; Stoll, H.; Preuss, H. Mol. Phys. 1991, 74, 1245.
65. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Wong, J. B.; Foresman, J. B.; Robb, M. A.; Head-Gordon, M.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzales, C.; Martin, R. L.; Fox, D. J.; DeFrees, D. J.; Baker, J.; Stewart, J. J. P.; Pople, J. A. GAUSSIAN92/DFT, Revision F.3; Gaussian Inc.: Pittsburgh, PA, 1993.
66. 2 axis in our case).
67. Schwerdtfeger, P.; Stoll, H.; Preuss, H. J. Phys. B 1982, 15, 1061.
68. (a) Schwerdtfeger, P.; Dolg, M.; Schwarz, W. H. E.; Bowmaker, G. A.; Boyd, P. D. W. J. Chem. Phys. 1989, 91, 1762.
69. (b) Schwerdtfeger, P. Chem. Phys. Lett. 1991, 183, 457.
70. (c) Schwerdtfeger, P.; McFeaters, J. S.; Stephens, R. L.; Liddell, M. J.; Dolg, M.; Hess, B. A. Chem. Phys. Lett. 1994, 218, 362.
71. (d) Kaldor, U.; Hess, B. A.Chem. Phys. Lett. 1994, 230, 1.
72. (a) Schwerdtfeger, P.; Fischer, T.; Dolg, M.; Igel-Mann, G.; Nicklass, A.; Stoll, H.; Haaland, A. J. Chem. Phys. 1995, 102, 2050.
73. (b) Leininger, T.; Nicklass, A.; Stoll, H.; Dolg, M.; Schwerdtfeger, P. Submitted to J. Chem. Phys.
74. (c) Schwerdtfeger, P.; Hess, B. A.; Ishikawa, Y. In preparation.
75. Dunning, T. H. Chem. Phys. Lett. 1970, 7, 423.
76. 3 have shown that one d-polarization function is sufficient to obtain an accurate geometry (ref 17).
77. McLean, A. D.; Chandler, G. S. J. Chem. Phys. 1980, 72, 5639.
78. Lie, G. L.; Clementi, E. J. Chem. Phys. 1974, 60, 1275.
79. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
80. (a) Nelson, R. D.; Lide, D. R.; Maryott, A. A. Selected Values Of Electric Dipole Moments for Molecules in the Gas Phase; NSRDS-NBS 10; National Bureau of Standards: Washington, D.C., 1967.
81. (b) Magnuson, D. W. J. Chem. Phys. 1952, 20, 229.
82. (c) Magnuson, D. W. J. Chem. Phys. 1956, 24, 344.
83. (d) Rogers, M. T.; Pruett, R. D.; Speirs, J. L. J. Am. Chem. Soc. 1955, 77, 5280.
84. (e) McClellan, A. L. Tables of Experimental Dipole Moments; Freeman: London, 1963.
85. (a) Evans, W. H.; Munson, T. R.; Wagman, D. D. J. Res. Natl. Bur. Stand. 1955, 55, 147.
86. (b) Huheey, J. E. Inorganic Chemistry, 3rd ed.; Harper & Row: New York, 1983.
87. (c) Schmitz, H.; Schumacher, H. T. Z. Naturforsch. A 1947, 2, 362.
88. (d) Schäfer, K.; Wicke, E. Z. Elektrochem. 1948, 52, 205.
89. (a) Shimanouchi, T. J. Chem. Ref. Data 1977, 6, 993.
90. (b) Selig, H.; Claassen, H. H.; Holloway, J. H. J. Chem. Phys. 1970, 52, 3517.
91. (c) Christie, K. O.; Curtis, E. C.; Pilipovich, D. Spectrochim. Acta A 1971, 27, 931.
92. (a) Nakamoto, K. Infrared and Raman Spectra of Inorganic and Coordination Compounds, 4th ed.; Wiley: New York, 1986; p 124.
93. (b) Frey, R. A.; Redington, R. L.; Aljibury, A. L. K. J. Chem. Phys. 1971, 54, 344.
94. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure, Vol. IV, Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.