The nature of the gallium - Iron bond in [Ar*GaFe(CO)4]

Chemistry - A European Journal

Volumn 5, Issue 7, 1999, Pages 2184-2190

  Boehme, Christian ^a   Frenking, Gernot ^a  

^a PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

Backbonding; Bonding analysis; Density functional calculations; Gallium; Iron

Indexed keywords

GALLIUM; IRON;

ARTICLE; CHEMICAL BOND; DISSOCIATION CONSTANT; QUANTUM CHEMISTRY;

EID: 0032989141     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3765(19990702)5:7<2184::AID-CHEM2184>3.0.CO;2-3     Document Type: Article

References (77)

1. a) M. Driess, H. Grützmacher, Angew. Chem. 1996, 108, 900; Angew. Chem. Int. Ed. Engl. 1996, 35, 828;
2. a) M. Driess, H. Grützmacher, Angew. Chem. 1996, 108, 900; Angew. Chem. Int. Ed. Engl. 1996, 35, 828;
3. b) P. J. Brothers, P. P. Power, Adv. Organomet. Chem. 1995, 39, 1;
4. c) A. G. Brook, M. A. Brook, Adv. Organomet. Chem. 1995, 39, 71;
5. d) I. Hemme, U. Klingebiel, Adv. Organomet. Chem. 1995, 39, 159;
6. e) M. Driess, Adv. Organomet. Chem. 1995, 39, 193;
7. f) R. Okazaki, R. West, Adv. Organomet. Chem. 1995, 39, 232.
8. a) K. M. Baines, W. G. Stibbs, Adv. Organomet. Chem. 1995, 39, 275;
9. b) J. J. Eisch, Adv. Organomet. Chem. 1995, 39, 355;
10. c) Y. Apeloig, The Chemistry of Organic Silicon Compounds (Eds.: S. Patai, Z. Rappoport), Wiley, Chichester, 1989, chapter 2, pp. 57-275.
11. J. Su, X.-W. Li, R. C. Crittendon, G. H. Robinson, J. Am. Chem. Soc. 1997, 119, 5471.
12. a) M. M. Olmstead, R. S. Simons, P. P. Power, J. Am. Chem. Soc. 1997, 119, 11705;
13. b) F. A. Cotton, A. H. Cowley, X. Feng, J. Am. Chem. Soc. 1998, 120, 1795;
14. c) R. Dagani, Chem. Eng. News 1997, 75, 9.
15. Y. Xie, R. S. Grev, J. Gu, H. F. S. Schaefer III, P. von R. Schleyer, J. Su, X.-W. Li, G. H. Robinson, J. Am. Chem. Soc. 1998, 120, 3773.
16. J. Su, X.-W. Li, R. C. Crittendon, C. F. Campana, G. H. Robinson, Organometallics 1997, 16, 4511.
17. F. A. Cotton, X. Feng, Organometallics 1998, 17, 128.
18. R. Dagani, Chem. Eng. News 1998, 76, 31.
19. J. Weiss, D. Stetzkamp, B. Nuber, R. A. Fischer, C. Boehme, G. Frenking, Angew. Chem. 1997, 109, 95; Angew. Chem. Int. Ed. Engl. 1997, 36, 70.
20. J. Weiss, D. Stetzkamp, B. Nuber, R. A. Fischer, C. Boehme, G. Frenking, Angew. Chem. 1997, 109, 95; Angew. Chem. Int. Ed. Engl. 1997, 36, 70.
21. a) G. Frenking, U. Pidun, J. Chem. Soc. Dalton Trans. 1997, 1653;
22. b) U. Pidun, G. Frenking, J. Organomet. Chem. 1996, 525, 269;
23. c) U. Pidun, G. Frenking, Organometallics 1995, 14, 5325;
24. d) S. Dapprich, G. Frenking, Organometallics 1996, 15, 4547;
25. e) S. Dapprich, G. Frenking, Angew. Chem. 1995, 107, 383; Angew. Chem. Int. Ed. Engl. 1995, 34, 354;
26. e) S. Dapprich, G. Frenking, Angew. Chem. 1995, 107, 383; Angew. Chem. Int. Ed. Engl. 1995, 34, 354;
27. f) A. W. Ehlers, S. Dapprich, S. F. Vyboishchikov, G. Frenking, Organometallics 1996, 15, 105;
28. g) S. F. Vyboishchikov, G. Frenking, Chem. Eur. J. 1998, 4, 1428;
29. h) S. F. Vyboishchikov, G. Frenking, Chem. Eur. J. 1998, 4, 1439;
30. i) R. K. Szilagyi, G. Frenking, Organometallics 1997, 16, 4807;
31. j) C. Boehme, G. Frenking, Organometallics 1998, 17, 5801.
32. a) V. Jonas, G. Frenking, M. T. Reetz, J. Am. Chem. Soc. 1994, 116, 8741;
33. b) G. Frenking, S. Dapprich, K. F. Köhler, W. Koch, J. R. Collins, Mol. Phys. 1996, 89, 1245;
34. c) S. Fau, G. Frenking, Mol. Phys. 1999, 96, 519.
35. a) M. J. S. Dewar, Bull. Soc. Chim. Fr. 1951, 18, C79;
36. b) J. Chatt, L. A. Duncanson, J. Chem. Soc. 1953, 2929.
37. S. Dapprich, G. Frenking, J. Phys. Chem. 1995, 99, 9352.
38. P. Jutzi, B. Neumann, G. Reumann, H.-G. Stammler, Organometallics 1998, 17, 1305.
39. R. A. Fischer, M. M. Schulte, J. Weiss, L. Zsolnai, A. Jacobi, G. Huttner, G. Frenking, C. Boehme, S. F. Vyboishchikov, J. Am. Chem. Soc. 1998, 120, 1237. The calculated results reported in this reference were obtained at a different level of theory than that reported here.
40. a) A. D. Becke, Phys. Rev. A 1988, 38, 3098;
41. b) J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
42. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. A. 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. Gomberts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, I. Baker, J. J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, Gaussian 94, Gaussian, Pittsburgh (PA), 1995.
43. M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 1987, 86, 866.
44. a) R. Ditchfield, W. J. Hehre, J. A. Pople, J. Chem. Phys. 1971, 54, 724;
45. b) W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 1972, 56, 2257;
46. c) M. S. Gordon, Chem. Phys. Lett. 1980, 76, 163;
47. d) P. C. Hariharan, J. A. Pople, Theor. Chim. Acta 1973, 28, 213.
48. A. Bergner, M. Dolg, W. Küchle, H. Stoll, H. Preuss, Mol. Phys. 1993, 80, 1431.
49. J. Andzelm, S. Huzinaga, M. Klobukowski, E. Radzio, Y. Sakai, H. Tatekawi, Gaussian Basis Sets for Molecular Calculations, Elsevier, Amsterdam, 1984.
50. S. Dapprich, G. Frenking, CDA 2.1, Marburg, 1994. This program is available from anonymous ftp server: ftp.chemie.uni-marburg.de/pub/ cda.
51. A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899.
52. a) C. Boehme, G. Frenking, J. Am. Chem. Soc., submitted;
53. b) C. Boehme, Ph.D. Thesis, Universität Marburg, 1998.
54. a) G. A. Andersen, F. R. Forgaard, A. Haaland, Acta Chem. Scand. 1972, 26, 1947;
55. b) A. Haaland, Angew. Chem. 1989, 101, 1017; Angew. Chem. Int. Ed. Engl. 1989, 28, 992.
56. b) A. Haaland, Angew. Chem. 1989, 101, 1017; Angew. Chem. Int. Ed. Engl. 1989, 28, 992.
57. A. J. Lupinetti, S. Fau, G. Frenking, S. H. Strauss, J. Phys. Chem. A 1997, 101, 9551.
58. A. S. Goldman, K. Krogh-Jespersen, J. Am. Chem. Soc. 1996, 118, 12159.
59. W. Kutzelnigg, Angew. Chem. 1984, 96, 262; Angew. Chem. Int. Ed. Engl. 1984, 23, 272.
60. W. Kutzelnigg, Angew. Chem. 1984, 96, 262; Angew. Chem. Int. Ed. Engl. 1984, 23, 272.
61. 2 (ref. [28]).
62. K. E. Lewis, D. M. Golden, G. P. Smith, J. Am. Chem. Soc. 1984, 106, 3905.
63. The electronegativity on the Allred-Rochow scale is 1.47 for Al and 1.82 for Ga: A. L. Allred, E. G. Rochow, J. Inorg. Nucl. Chem. 1958, 5, 264. Other electronegativity scales give the same order. See: J. E. Huheey, Inorganic Chemistry, 3rd ed., Harper Row, New York, 1983.
64. The electronegativity on the Allred-Rochow scale is 1.47 for Al and 1.82 for Ga: A. L. Allred, E. G. Rochow, J. Inorg. Nucl. Chem. 1958, 5, 264. Other electronegativity scales give the same order. See: J. E. Huheey, Inorganic Chemistry, 3rd ed., Harper Row, New York, 1983.
65. A. Neuhaus, A. Veldkamp, G. Frenking, Inorg. Chem. 1994, 33, 5278.
66. a) K. Morokuma, Acc. Chem. Res. 1977, 10, 294;
67. b) T. Ziegler, A. Rauk, Theor. Chim. Acta 1977, 46, 1.
68. K. Jug, Z. B. Maksic, in Theoretical Models of Chemical Bonding, Vol. 3 (Ed.: Z. B. Maksic), Springer Verlag, Heidelberg, 1991, p. 236.
69. a) E. R. Davidson, K. L. Kunze, F. B. C. Machado, S. J. Chakravorty, Acc. Chem. Res. 1993, 26, 628;
70. b) K. L. Kunze, E. R. Davidson, J. Phys. Chem. 1992, 96, 2129.
71. Calculations of the change in the C-O distance when a negative point charge approaches the molecule from the carbon end show that the C-O bond becomes clearly longer: S. Fau, G. Frenking, unpublished results.
72. π AOs at Ga is 0.18 e (in-plane) and 0.21 e (out-of plane), which is even slightly higher than shown in Table 1.
73. J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244.
74. A. J. H. Wachters, J. Chem. Phys. 1970, 52, 1033.
75. W. Uhl, M. Pohlmann, R. Wartschow, Angew. Chem. 1998, 110, 1007; Angew. Chem. Int. Ed. 1998, 37, 961.
76. W. Uhl, M. Pohlmann, R. Wartschow, Angew. Chem. 1998, 110, 1007; Angew. Chem. Int. Ed. 1998, 37, 961.
77. G. Frenking, J. Uddin, W. Uhl, M. Benter, S. Melle, W. Saak, Organometallics, submitted.