Trigonal prismatic structure of tris(butadiene)molybdenum and related complexes revisited: Diolefin or metallacyclopentene coordination?

Organometallics

Volumn 21, Issue 23, 2002, Pages 5021-5028

  Kaupp, Martin ^a   Kopf, Thomas ^a   Murso, Alexander ^a   Stalke, Dietmar ^a   Strohmann, Carsten ^a   Hanks, John R ^b   Cloke, F Geoffrey N ^b   Hitchcock, Peter B ^b  

^a UNIVERSITY OF WÜRZBURG   (Germany)

^b UNIVERSITY OF SUSSEX   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; CHEMICAL BONDS; COMPLEXATION; COMPUTATIONAL METHODS; COORDINATION REACTIONS; CRYSTAL ORIENTATION; CRYSTALLOGRAPHY; MOLYBDENUM COMPOUNDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OLEFINS; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY; SINGLE CRYSTALS; X RAY DIFFRACTION ANALYSIS;

TRIGONAL PRISMATIC STRUCTURES;

ORGANOMETALLICS;

EID: 0037662113     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om020525v     Document Type: Article

References (65)

1. See, for example: Elschenbroich, Ch.; Salzer, A. Organometallic Chemistry, 2nd ed., Verlag Chemie: Weinheim, 1992.
2. Skell, P. S.; McGlinchey, M. J. Angew. Chem. 1975, 87, 215; Angew. Chem., Int. Ed. Engl. 1975, 14, 195.
3. Skell, P. S.; McGlinchey, M. J. Angew. Chem. 1975, 87, 215; Angew. Chem., Int. Ed. Engl. 1975, 14, 195.
4. See, for example: Erker, G.; Engel, K.; Krüger, C.; Chiang, A.-P. Chem. Ber. 1982, 115, 3311. See also: Cloke, F. G.; McCamley, A. J. Chem. Soc., Chem. Commun. 1991, 1470. Wang, L.-S.; Fettinger, J. C.; Poli, R.; Meunier-Prest, R. Organometallics 1998, 17, 2692. Poli, R.; Wang, L.-S. J. Am. Chem. Soc. 1998, 120, 2831, and references therein.
5. See, for example: Erker, G.; Engel, K.; Krüger, C.; Chiang, A.-P. Chem. Ber. 1982, 115, 3311. See also: Cloke, F. G.; McCamley, A. J. Chem. Soc., Chem. Commun. 1991, 1470. Wang, L.-S.; Fettinger, J. C.; Poli, R.; Meunier-Prest, R. Organometallics 1998, 17, 2692. Poli, R.; Wang, L.-S. J. Am. Chem. Soc. 1998, 120, 2831, and references therein.
6. See, for example: Erker, G.; Engel, K.; Krüger, C.; Chiang, A.-P. Chem. Ber. 1982, 115, 3311. See also: Cloke, F. G.; McCamley, A. J. Chem. Soc., Chem. Commun. 1991, 1470. Wang, L.-S.; Fettinger, J. C.; Poli, R.; Meunier-Prest, R. Organometallics 1998, 17, 2692. Poli, R.; Wang, L.-S. J. Am. Chem. Soc. 1998, 120, 2831, and references therein.
7. See, for example: Erker, G.; Engel, K.; Krüger, C.; Chiang, A.-P. Chem. Ber. 1982, 115, 3311. See also: Cloke, F. G.; McCamley, A. J. Chem. Soc., Chem. Commun. 1991, 1470. Wang, L.-S.; Fettinger, J. C.; Poli, R.; Meunier-Prest, R. Organometallics 1998, 17, 2692. Poli, R.; Wang, L.-S. J. Am. Chem. Soc. 1998, 120, 2831, and references therein.
8. Özkar, S.; Kreiter, C. G.; Kotzian, M. J. Organomet. Chem. 1995, 494, 115.
9. Green, J. C.; Kelly, M. R.; Grebenik, P. D.; Briant, C. E.; McEvoy, N. A.; Mingos, D. M. P. J. Organomet. Chem. 1982, 228, 239.
10. Bogdanović, B.; Bönnemann, H.; Goddard, R.; Startsev, A.; Wallis, J. M. J. Organomet. Chem. 1986, 299, 347.
11. See, for example: Huisman, B.; de Jonge, R.; Haas, C.; Jellinek, F. J. Solid State Chem. 1971, 3, 56, and references therein.
12. For reviews of the early literature on tris-dithiolene complexes, see for example: (a) Eisenberg, R. Prog. Inorg. Chem. 1970, 12, 295.
13. (b) Wentworth, R. A. D. Coord. Chem. Rev. 1972, 9, 171.
14. For more recent reviews see, for example: (c) Martin, J. L.; Takats, J. Can. J. Chem. 1989, 67, 1914.
15. (d) Karpishin, T. B.; Stack, T. D. P.; Raymond, K. N. J. Am. Chem. Soc. 1993, 115, 182.
16. For a recent, comprehensive review, cf.: Kaupp, M. Angew. Chem. 2001, 113, 3642; Angew. Chem., Int. Ed. 2001, 40, 3534.
17. For a recent, comprehensive review, cf.: Kaupp, M. Angew. Chem. 2001, 113, 3642; Angew. Chem., Int. Ed. 2001, 40, 3534.
18. (a) Pfennig, V.; Seppelt, K. Science 1996, 277, 626.
19. (b) Kleinhenz, S.; Pfennig, V.; Seppelt, K. Chem. Eur. J. 1998, 4, 1687.
20. (c) Kaupp, M. J. Am. Chem. Soc. 1998, 118, 3018.
21. (d) Kaupp, M. Chem. Eur. J. 1999, 4, 1678.
22. (e) Haaland, A.; Hammel, A.; Rypdal, K.; Volden, H. V. J. Am. Chem. Soc. 1990, 112, 4547.
23. (f) Kang, S. K.; Tang, H.; Albright, T. A. J. Am. Chem. Soc. 1993, 115, 1971.
24. Lappert, M. F.; Ralston, C. L.; Skelton, B. W.; White, A. H. J. Chem. Soc., Chem. Commun. 1981, 485.
25. Moriarty, R. E.; Ernst, R. D.; Bau, R. J. Chem. Soc., Chem. Commun. 1972, 1242.
26. Becke, A. D. Phys. Rev. A 1988, 38, 3098. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
27. Becke, A. D. Phys. Rev. A 1988, 38, 3098. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
28. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Lee, C.; Yang, W.; Parr, G. R. Phys, Rev. B 1988, 37, 785. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200. The functional was used as implemented in the Gaussian 98 code.
29. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Lee, C.; Yang, W.; Parr, G. R. Phys, Rev. B 1988, 37, 785. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200. The functional was used as implemented in the Gaussian 98 code.
30. Becke, A. D. J. Chem. Phys. 1993, 98, 5648. Lee, C.; Yang, W.; Parr, G. R. Phys, Rev. B 1988, 37, 785. Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200. The functional was used as implemented in the Gaussian 98 code.
31. 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.; Baboul, A. G.; 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.7; Gaussian, Inc.: Pittsburgh, PA, 1998.
32. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866. Andrae, D.; Häussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
33. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866. Andrae, D.; Häussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123.
34. Bergner, A.; Dolg, M.; Küchle, W.; Stoll, H.; Preuss, H. Mol. Phys. 1993, 80, 1431.
35. d-Type polarization functions have been taken from: Gaussian Basis Sets for Molecular Calculations; Huzinaga, S., Ed.; Elsevier: New York, 1984.
36. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
37. (a) Reed, A. E.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736.
38. (b) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
39. Glendening, E. D.; Weinhold, F. J. Comput. Chem. 1998, 19, 593.
40. Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO-4.M program; Theoretical Chemistry Institute, University of Wisconsin, 1998.
41. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898.
42. deMon program: (a) Salahub, D. R.; Fournier, R.; Mlynarski, P.; Papai, I.; St-Amant, A.; Ushio, J. In Density Functional Methods in Chemistry; Labanowski, J., Andzelm, J., Eds.; Springer: New York, 1991.
43. (b) St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 387.
44. Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Salahub, D. R. In Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computational Chemistry; Seminario, J. M., Politzer, P., Eds.; Elsevier: Amsterdam, 1995; Vol. 2.
45. (a) Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
46. (b) Perdew, J. P. Electronic Structure of Solids; Ziesche, P., Eischrig, H., Eds.; Akademie Verlag: Berlin, 1991.
47. (c) Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
48. Kutzelnigg, W.; Fleischer, U.; Schindler, M. NMR - Basic Principles and Progress; Springer: Heidelberg, 1990; Vol. 23, p 165ff.
49. Edmiston, C.; Ruedenberg, K. Rev. Mod. Phys. 1963, 35, 457-465; J. Chem. Phys. 1965, 43, 597-602. Boys, S. F. Quantum Theory of Atoms, Molecules and the Solid State; Löwdin, P. O., Ed.; Academic Press: New York, 1966; p 253ff. This procedure is often erroneously attributed to: Foster, J. M.; Boys, S. F. Rev. Mod. Phys. 1963, 35, 457-465.
50. Edmiston, C.; Ruedenberg, K. Rev. Mod. Phys. 1963, 35, 457-465; J. Chem. Phys. 1965, 43, 597-602. Boys, S. F. Quantum Theory of Atoms, Molecules and the Solid State; Löwdin, P. O., Ed.; Academic Press: New York, 1966; p 253ff. This procedure is often erroneously attributed to: Foster, J. M.; Boys, S. F. Rev. Mod. Phys. 1963, 35, 457-465.
51. Edmiston, C.; Ruedenberg, K. Rev. Mod. Phys. 1963, 35, 457-465; J. Chem. Phys. 1965, 43, 597-602. Boys, S. F. Quantum Theory of Atoms, Molecules and the Solid State; Löwdin, P. O., Ed.; Academic Press: New York, 1966; p 253ff. This procedure is often erroneously attributed to: Foster, J. M.; Boys, S. F. Rev. Mod. Phys. 1963, 35, 457-465.
52. Edmiston, C.; Ruedenberg, K. Rev. Mod. Phys. 1963, 35, 457-465; J. Chem. Phys. 1965, 43, 597-602. Boys, S. F. Quantum Theory of Atoms, Molecules and the Solid State; Löwdin, P. O., Ed.; Academic Press: New York, 1966; p 253ff. This procedure is often erroneously attributed to: Foster, J. M.; Boys, S. F. Rev. Mod. Phys. 1963, 35, 457-465.
53. Kottke, T.; Stalke, D. J. Appl. Crystallogr. 1993, 26, 615. Kottke, T.; Lagow, R. J.; Stalke, D. J. Appl. Crystallogr. 1996, 29, 465. Stalke, D. Chem. Soc. Rev. 1997, 27, 171.
54. Kottke, T.; Stalke, D. J. Appl. Crystallogr. 1993, 26, 615. Kottke, T.; Lagow, R. J.; Stalke, D. J. Appl. Crystallogr. 1996, 29, 465. Stalke, D. Chem. Soc. Rev. 1997, 27, 171.
55. Kottke, T.; Stalke, D. J. Appl. Crystallogr. 1993, 26, 615. Kottke, T.; Lagow, R. J.; Stalke, D. J. Appl. Crystallogr. 1996, 29, 465. Stalke, D. Chem. Soc. Rev. 1997, 27, 171.
56. Sheldrick, G. M. Acta Crystallogr. Sect. A 1990, 46, 467.
57. Sheldrick, G. M. SHELXL-NT 97, Program for Crystal Structure Refinement; Göttingen, 1997.
58. See, for example: Pyykkö, P. Chem. Rev. 1988, 88, 563.
59. Suidan, L.; Badenhoop, J. K.; Glendening, E. D.; Weinhold, F. J. Chem. Educ. 1995, 72, 583.
60. Kaupp, M. Chem. Eur. J. 1998, 4, 1678.
61. Herberich, G. E.; Englert, U.; Linn, K.; Roos, P.; Runsink, J. Chem. Ber. 1991, 124, 975.
62. Bühl, M. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; Wiley-Interscience: New York, 1998.
63. For reviews see, for example: Kaupp, M.; Malkina, O. L.; Malkin, V. G. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; Wiley-Interscience: New York, 1998. Bühl, M.; Kaupp, M.; Malkin, V. G.; Malkina, O. L. J. Comput. Chem. 1999, 20, 91.
64. For reviews see, for example: Kaupp, M.; Malkina, O. L.; Malkin, V. G. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; Wiley-Interscience: New York, 1998. Bühl, M.; Kaupp, M.; Malkin, V. G.; Malkina, O. L. J. Comput. Chem. 1999, 20, 91.
65. Benn, R.; Schroth, G. J. Organomet. Chem. 1981, 228, 71.