Neutron Diffraction of Homopolyatomic Bismuth Ions in Liquid Bi5(AlCl4)3 and ab Initio Study of the Structure and Bonding of the Isolated Bi53+ Ion

Inorganic Chemistry

Volumn 36, Issue 23, 1997, Pages 5284-5290

  Ichikawa, Kazuhiko ^a   Yamanaka, Tetsuo ^a   Takamuku, Atsushi ^a   Glaser, Rainer ^b  

^a HOKKAIDO UNIVERSITY   (Japan)

^b UNIVERSITY OF MISSOURI   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0041377371     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic970608h     Document Type: Article

References (47)

1. Yosim, S. J.; Darnell, A. J.; Gehman, W. G.; Mayer, S. W. J. Phys. Chem. 1959, 63, 230.
2. Topol, L. E.; Yosim, S. J.; Osteryoung, R. A. J. Phys. Chem. 1961, 65, 1511.
3. Boston, C. R.; Smith, G. P.; Howick, L. C. J. phys. Chem. 1963, 67, 1849.
4. Corbett, J. D.; Alber, F. C.; Sallach, R. A. Inorg. Chim. Acta 1968, 2, 22.
5. Hershaft, A.; Corbett, J. D. Inorg. Chem. 1963, 2, 979.
6. Friedman, R. M.; Corbett, J. D. Inorg. Chim. Acta 1973, 7, 525.
7. Burns, R. C.; Gillespie. R. J.; Luk, W.-C. Inorg. Chem. 1978, 17, 3596.
8. Ichikawa, K.; Fukushi, K. J. Raman Spectrosc. 1986, 17, 139.
9. Bjerrum, N. J.; Boston, C. R.; Smith, G. P. Inorg. Chem. 1967, 6, 1162.
10. Bjerrum, N. J.; Smith, G. P. Inorg. Chem. 1967, 6, 1968.
11. Heerman, L.; D'Olieslager, W. J. Electrochem. Soc. 1991, 138, 1372.
12. Corbett, J. D. Inorg. Chem. 1968, 7, 198.
13. Krebs, B.; Hucke, M.; Brendel, C. J. Angew. Chem. 1982, 21, 445.
14. Krebs, B.; Mummert, M.; Brendel, C. J. Less-Common Met. 1986, 116, 159.
15. Friedman, R. M.; Corbett, J. D. Inorg. Chem. 1973, 12, 1134.
16. 3h structure. Full details of the potential energy surface analysis will be disclosed elsewhere.
17. Mingos, D. M. P. Acc. Chem. Res. 1984, 17, 311.
18. Burns, R, C.; Gillespie, R. J.; Barnes, J. A.; McGlinchey, J. Inorg. Chem. 1982, 21, 799.
19. Ulvenlund, S.; Ståhl, K.; Bengtsson-Kloo, L. Inorg. Chem. 1996, 35, 223.
20. (a) Carpenter, J. E.; Weinhold, F. J. Mol. Struct. (THEOCHEM) 1988, 169,41.
21. (b) Curtiss, L. A.; Pochatko, D. J. J. Chem. Phys. 1985, 82, 2679.
22. (c) Arnaud, R. J. Comput. Chem. 1994, 15, 1341.
23. Bader, R. F. W. Atoms in Molecules. A Quantum Theory; Oxford ersity Press: New York, 1990.
24. (a) Frisch, M. J.; Head-Gordon, M., Pople, J. A. Chem. Phys. Lett. 1990, 166, 275.
25. (b) Head-Gordon, M.; Head-Gordon, T. Chem. Phys. Lett. 1994, 220, 122.
26. (a) Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
27. (b) Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1989, 90, 4635.
28. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1992, 76, 1910.
29. For a recent discussion of the accuracy of QCISD methods, see: He, Z.; Kraka, E.; Cremer, D. Int. J. Quantum Chem. 1996, 57, 157.
30. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
31. Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Elsevier: New York, New York. 1984: (a) p 23 ff, (b) p 379 ff.
32. All calculations with the LANL1DZ+P basis sel were carried out using the general basis set input option in Gaussian92. The addition of the polarization functions via modification of the internally stored basis set (keyword massage) produces inaccurate electrical moments.
33. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can. J. Chem. 1992, 70, 612.
34. 4S state of Bi is -20041.810 394 au at ROHF/ AEDZ+P. and it is -20 041.665 360 au at the ROHF/AE level. Note that the latter value is 0.11 mhartrees lower than the published value.
35. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Jhonson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. An Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P.Y.; Chem.; W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J., Baker, I.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian94, Revision C.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
36. EXTREME; Biegler-König, F. W.; Bader, R. F. W.; Tang, T. H. J. Comput. Chem. 1982, 3, 317.
37. Glendening, E. D., Reed, A. E.; Carpenter, J. E.; Weinhold, F. NHO 3.0; Theoretical Chemistry Institute and Department of Chemistry University of Wisconsin: Madison, WI, 1990.
38. PSICON and PSI2/88 by Severance, D. L., and Jorgensen, W.L.; Depanment of Chemistry, Purdue University, West Lafayette, N.;
39. Netz3D by Glaser, R., University of Missouri-Columbia, Columbia MO, 1990.
40. Kameda, Y.; Ichikawa, K. J. Chem. Soc., Faraday Trans. 1987, 83, 2925.
41. Price, D. L.; Moss, S. C.; Reijers, R.; Saboungi, M-L.; Susman, S. J. Phys. Condens. Matter 1989, 1, 1005.
42. Ichikawa, K.; Kameda, Y.; Xu, Q.; Misawa, M. J. Non-Cryst. Solids 1987, 95/96, 185.
43. Ichikawa, K. J. Phys. Condens. Matter 1995, 7, L135.
44. Elliott, S. R. Phys. Rev. Lett. 1991, 67, 711.
45. Albright, T. A.; Burdett, J. K.; Whangbo, M.-H. Orbital Interactions in Chemistry; John Wiley & Sons: New York, 1985; p 426 ff.
46. (b) The dashed lines in Chart 3 indicate the nonbonding level in a neutral system of this type. In the tripositive ion, all of these and many of the virtual MOs are of course strongly bonding.
47. Stone, A. J. Inorg. Chem. 1981, 20, 503.