Theoretical study on linear dicyanide and dicarbonyl complexes of the metals Au, Hg, and Tl. on the possible existence of a [Tl(CO)2]3+ cation

Journal of the Chemical Society - Dalton Transactions

Volumn , Issue 21, 1999, Pages 3783-3790

  Jonas, Volker ^a,b   Thiel, Walter ^a,c  

^a UNIVERSITY OF ZURICH   (Switzerland)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748482365     PISSN: 03009246     EISSN: None     Source Type: Journal    
DOI: 10.1039/a904709c     Document Type: Article

References (83)

1. C. Bach, H. Willner, C. Wang, S. J. Rettig, J. Trotter and F. Aubke, Angew. Chem., 1996, 108, 2104;
2. Angew. Chem., Int. Ed. Engl., 1996, 35, 1974.
3. (a) B. Bley, H. Willner and F. Aubke, Inorg. Chem., 1997, 36, 158;
4. (b) E. Bernhardt, B. Bley, R. Wartchow, H. Willner, E. Bill, P. Kuhn, I. H. T. Sham, M. Bodenbinder, R. Bröchler and F. Aubke, J. Am. Chem. Soc., 1999, 121, 7188;
5. (c) C. Wang, B. Bley, G. Balzer-Jöllenbeck, A. R. Lewis, S. C. Siu, H. Willner and F. Aubke, J. Chem. Soc., Chem. Commun., 1995, 2071.
6. G. Hwang, M. Bodenbinder, H. Willner and F. Aubke, Inorg. Chem., 1993, 32, 4667;
7. (b) G. Hwang, C. Wang, F. Aubke, H. Willner and M. Bodenbinder, Can. J. Chem., 1993, 71, 1532.
8. (a) C. Wang, M. Bodenbinder, H. Willner, S. Rettig, J. Trotter and F. Aubke, Inorg. Chem., 1994, 33, 779;
9. (b) C. Wang, S. C. Siu, G. Hwang, C. Bach, B. Bley, M. Bodenbinder, H. Willner and F. Aubke, Can. J. Chem., 1996, 74, 1952.
10. (a) H. Willner, M. Bodenbinder, C. Wang and F. Aubke, J. Chem. Soc., Chem. Commun., 1994, 1189;
11. (b) M. Bodenbinder, G. Balzer-Jöllenbeck, H. Willner, R. J. Batchelor, F. W. B. Einstein, C. Wang and F. Aubke, Inorg. Chem., 1996, 35, 82.
12. (a) J. J. Rack, J. D. Webb and S. H. Strauss, Inorg. Chem., 1996, 35, 277;
13. (b) S. M. Ivanova, S. V. Ivanov, S. M. Miller, O. P. Anderson, K. A. Solntsev and S. H. Strauss, Inorg. Chem., 1999, 38, 3756.
14. F. Meyer, Y.-M. Chen and P. B. Armentrout, J. Am. Chem. Soc., 1995, 117, 4071.
15. J. J. Rack and S. H. Strauss, Catal. Today, 1997, 36, 99.
16. (a) P. K. Hurlburt, J. J. Rack, S. F. Dec, O. P. Anderson and S. H. Strauss, Inorg. Chem., 1993, 32, 373;
17. (b) P. K. Hurlburt, J. J. Rack, J. S. Luck, S. F. Dec, J. D. Webb, O. P. Anderson and S. H. Strauss, J. Am. Chem. Soc., 1994, 116, 10003.
18. (a) H. Willner and F. Aubke, Inorg. Chem., 1990, 29, 2195;
19. (b) H. Willner, J. Schaebs, G. Hwang, F. Mistry, R. Jones, J. Trotter and F. Aubke, J. Am. Chem. Soc., 1992, 114, 8972.
20. H. Willner and F. Aubke, Angew. Chem., 1997, 109, 2506;
21. Angew. Chem., Int. Ed. Engl, 1997, 36, 2402.
22. S. H. Strauss, Chemtracts: Inorg. Chem., 1997, 10, 77.
23. (a) F. Aubke and C. Wang, Coord. Chem. Rev., 1994, 137, 483;
24. (b) L. Weber, Angew. Chem., 1994, 106, 1131;
25. Angew. Chem., Int. Ed. Engl., 1994, 33, 1077.
26. (a) E. O. Fischer, K. Fichtel and K. Öfele, Chem. Ber., 1962, 95, 249;
27. (b) R. A. N. McLean, Can. J. Chem., 1974, 52, 213;
28. (c) W. Hieber and T. Kruck, Angew. Chem., 1961, 73, 580;
29. (d) W. Hieber and T. Kruck, Z. Naturforsch., Teil B, 1961, 16, 709;
30. (e) E. W. Abel, R. A. N. McLean, S. P. Tyfield, P. S. Braterman, A. P. Walker and P. J. Hendra, J. Mol. Spectrosc., 1969, 30, 29.
31. V. Jonas and W. Thiel, Organometallics, 1998, 17, 353.
32. A. W. Ehlers, Y. Ruiz-Morales, E. J. Baerends and T. Ziecler, Inorg. Chem., 1997, 36, 5031.
33. R. K. Szilagyi and G. Frenking, Organometallics, 1997, 16, 4807.
34. C. Bach, G. Balzer, H. Willner, F. Aubke, V. Jonas and W. Thiel, to be submitted.
35. A. J. Lupinetti, V. Jonas, W. Thiel, G. Frenking and S. H. Strauss, Chem. Eur. J., 1999, 5, 2573.
36. V. Jonas and W. Thiel, J. Chem. Phys., 1995, 102, 8474.
37. V. Jonas and W. Thiel, J. Chem. Phys., 1996, 105, 3636.
38. V. Jonas and W. Thiel, J. Phys. Chem. A., 1999, 103, 1381.
39. L. H. Jones, Inorganic Vibrational Spectroscopy, Marcel Dekker, New York, 1971.
40. (a) B. M. Chadwick and S. G. Frankiss, J. Mol. Struct., 1976, 31, 1;
41. (b) L. H. Jones, J. Chem. Phys., 1957, 27, 468.
42. L. H. Jones, J. Chem. Phys., 1965, 43, 594.
43. (a) L. H. Jones, J. Chem. Phys., 1957, 27, 665;
44. (b) L. H. Jones, Spectrochim. Acta, 1963, 19, 1675.
45. L. H. Jones, J. Chem. Phys., 1966, 44, 3643.
46. (a) I. Bányai, J. Glaser and J. Losonczi, Inorg. Chem., 1997, 36, 5900; erratum Inorg. Chem., 1998, 37, 1135;
47. (b) K. E. Berg, J. Blixt and J. Glaser, Inorg. Chem., 1996, 35, 7074;
48. (c) J. Blixt, J. Glaser, J. Mink, I. Persson, P. Persson and M. Sandström, J. Am. Chem. Soc., 1995, 117, 5089;
49. (d) J. Blixt, B. Györi and J. Glaser, J. Am. Chem. Soc., 1989, 111, 7784.
50. R. Åkesson, I. Persson, M. Sandström and U. Wahlgren, Inorg. Chem., 1994, 33, 3715.
51. A. Veldkamp and G. Frenking, Organometallics, 1993, 12, 4613.
52. M. Kaupp, V. G. Malkin, O. L. Malkina and D. R. Salahub, Chem. Phys. Lett., 1995, 235, 382.
53. A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
54. J. P. Perdew, Phys. Rev. B, 1986, 33, 8822; erratum 1986, 34, 7406.
55. C. Møller and M. S. Plesset, Phys. Rev., 1934, 46, 618.
56. K. Raghavachari, G. W. Trucks, J. A. Pople and M. Head-Gordon, Chem. Phys. Lett., 1989, 157, 479.
57. (a) M. Dolg, U. Wedig, H. Stoll and H. Preuß, J. Chem. Phys., 1987, 86, 866;
58. (b) D. Andrae, U. Häußermann, M. Dolg, H. Stoll and H. Preuß, Theor. Chim. Acta, 1990, 77, 123.
59. (a) T. Leininger, A. Berning, A. Nicklass, H. Stoll, H.-J. Werner and H.-J. Flad, Chem. Phys., 1997, 217, 19;
60. 3+ ion.
61. (a) W. J. Hehre, R. Ditchfield and J. A. Pople, J. Chem. Phys., 1972, 56, 2257;
62. (b) P. C. Hariharan and J. A. Pople, Theor. Chim. Acta, 1973, 28, 213.
63. T. H. Dunning, J. Chem. Phys., 1971, 55, 716.
64. T. H. Dunning, J. Chem. Phys., 1989, 90, 1007.
65. 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, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, 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. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, GAUSSIAN94, Gaussian, Inc., Pittsburgh, PA, 1995.
66. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle and J. A. Pople, GAUSSIAN98, Gaussian, Inc., Pittsburgh, PA, 1998.
67. ACES II is a package of ab initio programs written, see J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale and R. J. Bartlett, Int. J. Quantum Chem. Symp., 1992, 26, 879.
68. INTDER95 is a general program developed by Wesley D. Allen (Stanford University, 1995) which performs various vibrational analyses and higher-order nonlinear transformations among force field representations. At the harmonic level, the transformations are elementary and involve standard B-matrix techniques, see e.g. (a) G. Fogarasi and P. Pulay, in Vibrational Spectra and Structure, ed. J. R. Durig, Elsevier, Amsterdam, 1985, vol. 14, pp. 148-152;
69. (b) E. B. Wilson, Jr., J. C. Decius and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955;
70. (c) S. Califano, Vibrational States, Wiley, New York, 1976.
71. (a) A. H. Schwellnus, L. Denner and J. C. A. Boeyens, Polyhedron, 1990, 9, 975;
72. (b) A. Kawamoto, J. Tanaka, A. Oda, H. Mizumura, I. Murata and K. Nakasuji, Bull. Chem. Soc, Jpn., 1990, 63, 2137;
73. (c) A. L. Balch, M. M. Olmstead, P. E. Reedy and S. P. Rowley, Inorg. Chem., 1988, 27, 4289.
74. R. C. Seccombe and C. H. L. Kennard, J. Organomet. Chem., 1969, 18, 243.
75. M. Adelhelm, W. Bacher, E. G. Höhn and E. Jacob, Chem. Ber., 1991, 124, 1559.
76. F. A. Cotton and C. S. Kraihanzel, J. Am. Chem. Soc., 1962, 84, 4432.
77. (a) A. E. Reed, R. B. Weinstock and F. Weinhold, J. Chem. Phys., 1985, 83, 735;
78. (b) A. E. Reed, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88, 899.
79. (a) M. J. S. Dewar, Bull. Soc. Chim. Fr., 1951, 18, C71;
80. (b) J. Chatt and L. A. Duncanson, J. Chem. Soc., 1953, 2939.
81. J. A. Pople, P. M. W. Gill and N. C. Handy, Int. J. Quantum Chem., 1995, 56, 303.
82. 2+ which is not a minimum at UCCSD(T)/ECP2.
83. 2 = 0.306.