Mixed-metal cluster chemistry. 22. Synthesis and crystallographic, electrochemical, and theoretical studies of alkyne-coordinated group 6-iridium clusters linked by phenyleneethynylene groups

Organometallics

Volumn 22, Issue 4, 2003, Pages 708-721

  Lucas, Nigel T ^a   Notaras, Eleni G A ^a   Petrie, Simon ^a   Stranger, Robert ^a   Humphrey, Mark G ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

IRIDIUM CLUSTERS; MIXED METAL CLUSTER CHEMISTRY; PHENYLENEETHYNYLENE GROUPS;

CRYSTALLOGRAPHY; CYCLIC VOLTAMMETRY; ELECTROCHEMISTRY; IRIDIUM COMPOUNDS; ISOMERS; NUMERICAL ANALYSIS; OXIDATION; PROBABILITY DENSITY FUNCTION; REDUCTION; SINGLE CRYSTALS; SYNTHESIS (CHEMICAL); X RAY DIFFRACTION ANALYSIS;

ORGANOMETALLICS;

EID: 0037450860     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om020910k     Document Type: Article

References (63)

1. Shriver, D. F.; Kaesz, H. D.; Adams, R. D. The Chemistry of Metal Cluster Complexes; VCH: Weinheim, Germany, 1990.
2. Braunstein, P.; Oro, L. A.; Raithby, P. R. Metal Clusters in Chemistry; Wiley-VCH: Weinheim, Germany, 1999.
3. Lemoine, P. Coord. Chem. Rev. 1982, 47, 55.
4. Geiger, W. E.; Connelly, N. G. Adv. Organomet. Chem. 1985, 24, 87.
5. Lemoine, P. Coord. Chem. Rev. 1988, 83, 169.
6. Drake, S. R. Polyhedron 1990, 9, 455.
7. Zanello, P. In Structure and Bonding; Clarke, M. J., Goodenough, J. B., Jørgensen, C. K., Neilands, J. B., Reinen, D., Weiss, R., Eds.; Springer: Berlin, 1992; Vol. 79, p. 101.
8. Zanello, P. In Stereochemistry of Organometallic and Inorganic Compounds; Zanello, P., Ed.; Elsevier: Amsterdam, 1994; Vol. 5, p 181.
9. Zanello, P.; de Biani, F. F. In Metal Clusters in Chemistry; Braunstein, P., Oro, L. A., Raithby, P. R., Eds.; Wiley-VCH: Weinheim, Germany, 1999; Vol. 2, p 1104.
10. Worth, G. H.; Robinson, B. H.; Simpson, J. Organometallics 1992, 11, 3863.
11. Osella, D.; Gambino, O.; Nevi, C.; Ravera, M.; Bertolino, D. Inorg. Chim. Acta 1993, 206, 155.
12. Elder, S. M.; Robinson, B. H.; Simpson, J. J. Organomet. Chem. 1990, 398, 165.
13. Fritch, J. R.; Vollhardt, K. P. C. Angew. Chem., Int. Ed. Engl. 1980, 19, 559.
14. Worth, G. H.; Robinson, B. H.; Simpson, J. Organometallics 1992, 11, 501.
15. Dellaca, R. J.; Penfold, B. R.; Robinson, B. H.; Robinson, W. T.; Spencer, J. L. Inorg. Chem. 1970, 9, 2204.
16. Dellaca, R. J.; Penfold, B. R. Inorg. Chem. 1971, 10, 1269.
17. Bruce, M. I.; Williams, M. L.; Patrick, J. M.; White, A. H. J. Chem. Soc., Dalton Trans. 1985, 1229.
18. Adams, C. J.; Bruce, M. I.; Horn, E.; Skelton, B. W.; Tiekink, E. R. T.; White, A. H. J. Chem. Soc., Dalton Trans. 1993, 3299.
19. Daran, J.-C.; Cabrera, E.; Bruce, M. I.; Williams, M. L. J. Organomet. Chem. 1987, 319, 239.
20. Wong, W. Y.; Cheung, S. H.; Lee, S. M.; Leung, S. Y. J. Organomet. Chem. 2000, 596, 36.
21. Osella, D.; Hanzlík, J. Inorg. Chim. Acta 1993, 213, 311.
22. Osella, D.; Gambino, O.; Nervi, C.; Ravera, M.; Russo, M. V.; Infante, G. Gazz. Chim. Ital. 1993, 123, 579.
23. Bruce, M. I.; Halet, J.-F.; Kahlal, S.; Low, P. J.; Skelton, B. W.; White, A. H. J. Organomet. Chem. 1999, 578, 155.
24. Jensen, M. P.; Phillips, D. A.; Sabat, M.; Shriver, D. F. Organometallics 1992, 11, 1859.
25. Imhof, D.; Burckhardt, U.; Dahmen, K.-H.; Joho, F.; Nesper, R. Inorg. Chem. 1997, 36, 1813.
26. Lee, J.; Humphrey, M. G.; Hockless, D. C. R.; Skelton, B. W.; White, A. H. Organometallics 1993, 12, 3468.
27. Waterman, S. M.; Humphrey, M. G.; Tolhurst, V.-A.; Skelton, B. W.; White, A. H.; Hockless, D. C. R. Organometallics 1996, 15, 934.
28. Waterman, S. M.; Humphrey, M. G.; Hockless, D. C. R. Organometallics 1996, 15, 1745.
29. Waterman, S. M.; Humphrey, M. G. Organometallics 1999, 18, 3116.
30. Waterman, S. M.; Humphrey, M. G.; Tolhurst, V.-A.; Bruce, M. I.; Low, P. J.; Hockless, D. C. R. Organometallics 1998, 17, 5789.
31. Waterman, S. M.; Humphrey, M. G.; Lee, J.; Ball, G. E.; Hockless, D. C. R. Organometallics 1999, 18, 2440.
32. Lucas, N. T.; Humphrey, M. G.; Rae, A. D. Macromolecules 2001, 34, 6188.
33. Lucas, N. T.; Blitz, J. P.; Petrie, S.; Stranger, R.; Humphrey, M. G.; Heath, G. A.; Otiene-Alego, V. J. Am. Chem. Soc. 2002, 124, 5139.
34. Lucas, N. T.; Notaras, E. G. A.; Cifuentes, M. P.; Humphrey, M. G. Organometallics 2003, 22, 284.
35. Shriver, D. F.; Drezdzon, M. A. The Manipulation of Air-Sensitive Compounds, 2nd ed.; Wiley: New York, 1986.
36. Heck, R. F. Palladium Reagents in Organic Syntheses; Academic Press: London, England, 1985.
37. Manna, J.; Kuehl, C. J.; Whiteford, J. A.; Stang, P. J. Organometallics 1997, 16, 1897.
38. Lucas, N. T.; Notaras, E. G. A.; Humphrey, M. G. Acta Crystallogr., Sect. E 2001, 57, m132.
39. Kofron, W. G.; Baclowski, L. M. J. Org. Chem. 1976, 41, 1879.
40. Otwinowski, Z.; Minor, W. In Methods in Enzymology; Carter, C. W., Jr., Sweet, R. M., Eds.; Academic Press: New York, 1997; Vol. 276, p 307.
41. Coppens, P. In Crystallographic Computing; Ahmed, F. R., Hall, S. R., Huber, C. P., Eds.; Munksgaard: Copenhagen, 1970; p 255.
42. Mackay, S.; Gilmore, C. J.; Edwards, C.; Stewart, N.; Shankland, K. maXus: Computer Program for the Solution and Refinement of Crystal Structures; Nonius (The Netherlands), MacScience (Japan), and The University of Glasgow (U.K.), 1999.
43. Altomare, A.; Cascarano, M.; Giacovazzo, C.; Guagliardi, A.; Burla, M. C.; Polidori, G.; Camalli, M. J. Appl. Crystallogr. 1994, 27, 425.
44. Beurskens, P. T.; Admiraal, G.; Beurskens, G.; Bosman, W. P.; de Gelder, R.; Israel, R.; Smits, J. M. M. The DIRDIF-94 Program System; Technical Report of the Crystallography Laboratory; University of Nijmegen, Nijmegen, The Netherlands, 1994.
45. teXsan: Single-Crystal Structure Analysis Software, Version 1.8; Molecular Structure Corp. The Woodlands, TX 77381, 1997.
46. Baerends, E. J.; Bérces, A.; Bo, C.; Boerrigter, P. M.; Cavallo, L.; Deng, L.; Dickson, R. M.; Ellis, D. E.; Fan, L.; Fischer, T. H.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Groeneveld, J. A.; Gritsenko, O. V.; Harris, F. E.; van den Hoek, P.; Jacobsen, H.; van Kessel, G.; Kootstra, F.; van Lenthe, E.; Osinga, V. P.; Philipsen, P. H. T.; Post, D.; Pye, C.; Ravenek, W.; Ros, P.; Schipper, P. R. T.; Schreckenbach, G.; Snijders, J. G.; Sola, M.; Swerhone, D.; te Velde, G.; Vernooijs, P.; Versluis, L.; Visser, O.; van Wezenbeek, E.; Wiesenekker, G.; Wolff, S. K.; Woo, T. K.; Ziegler, T. ADF, 2000.01, 2000.
47. Baerends, E. J.; Ellis, D. E.; Ros, P. Chem. Phys. 1973, 2, 42.
48. Baerends, E. J.; Ros, P. Chem. Phys. 1973, 2, 52.
49. Versluis, L.; Ziegler, T. J. J. Chem. Phys. 1988, 88, 322.
50. te Velde, G.; Baerends, E. J. J. Comput. Chem. 1992, 99, 84.
51. Fonseca Guerra, C.; Snijders, J. G.; te Velde, G.; Baerends, E. J. Theor. Chem. Acta 1998, 99, 391.
52. Ziegler, T. Chem. Rev. 1991, 91, 1.
53. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
54. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597.
55. Besançon, K.; Laurenczy, G.; Lumini, T.; Roulet, R.; Bruyndonckx, R. Inorg. Chem. 1998, 37, 5634.
56. Takahashi, S.; Kuroyama, Y.; Sonogashira, K.; Hagihara, N. Synthesis 1980, 627.
57. Austin, W. B.; Bilow, N.; Kelleghan, W. J.; Lau, K. S. Y. J. Org. Chem. 1981, 46, 2280.
58. Lucas, N. T.; Humphrey, M. G.; Healy, P. C.; Williams, M. L. J. Organomet. Chem. 1997, 545-546, 519.
59. Sonogashira, K.; Tohda, Y.; Hagihara, N. Tetrahedron Lett. 1975, 16, 4467.
60. Brandsma, L. Preparative Acetylenic Chemistry, 2nd ed.; Elsevier: Amsterdam, 1988.
61. Allen, F. H.; Kennard, O.; Watson, D. G.; Brummer, L.; Orpen, A. G.; Taylor, R. In International Tables for Crystallography; Wilson, A. J. C., Ed.; Kluwer: Dordrecht, The Netherlands, 1992; Vol. C, p 685.
62. 2 four-membered ring rather than a crystal-packing effect.
63. Some comparison of the overall quality of the VWN/type II geometries, versus those obtained via B-LYP with a type II basis set, can be afforded from relativistically corrected, single-point B-LYP + ZORA/type IV basis set calculations on the two sets of geometries. Such a comparison, which has been performed for the neutral and dianionic "in-plane" octacarbonyl structures, as well as for the unsymmetrical neutral geometry, consistently yield B-LYP + ZORA/type IV total energies for the VWN optimized structures which are ∼0.4 eV below those for the analogous B-LYP optimized geometries. Interestingly, this result-that the VWN geometries give lower total energies in subsequent B-LYP + ZORA/type IV single-point calculations-holds true even for the dianion structure which, according to VWN (but not B-LYP), features an improbable OCCO ligand. We conclude that, notwithstanding the apparently erroneous OC-CO linkage in the dianionic calculations, VWN yields consistently better overall optimized geometries for there clusters than does B-LYP.