Understanding and predicting distorted T- Versus Y-geometries for neutral chromous complexes supported by a sterically encumbering β-diketiminate ligand

Journal of the American Chemical Society

Volumn 130, Issue 51, 2008, Pages 17351-17361

  Fan, Hongjun ^a   Adhikari, Debashis ^a   Saleh, Anas A ^a   Clark, Rodney L ^a   Zuno Cruz, Francisco J ^b   Cabrera, Gloria Sanchez ^b   Huffman, John C ^a   Pink, Maren ^a   Mindiola, Daniel J ^a   Baik, Mu Hyun ^a  

^a INDIANA UNIVERSITY   (United States)

^b UNIVERSIDAD AUTÓNOMA DEL ESTADO DE HIDALGO   (Mexico)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMIUM COMPLEXES; COORDINATION GEOMETRY; DENSITY FUNCTIONAL THEORY CALCULATIONS; DIKETIMINATE; ENERGY DECOMPOSITION; FRONTIER ORBITALS; HIGH-SPIN COMPLEXES; METAL CENTERS; MOLECULAR FRAGMENTS; RARE CLASS; SALT METATHESIS; SINGLE CRYSTAL X-RAY DIFFRACTION;

CHROMIUM; COMPUTATIONAL GEOMETRY; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; LIGANDS; MANGANESE; MANGANESE COMPOUNDS; MOLECULAR MECHANICS; MOLECULAR ORBITALS; SCANDIUM; SPIN DYNAMICS; SYNTHESIS (CHEMICAL);

CHROMIUM COMPOUNDS;

CHROMIUM DERIVATIVE; DIMER; LIGAND; MANGANESE; METAL; SCANDIUM; SODIUM CHLORIDE;

ARTICLE; CALCULATION; CHEMICAL STRUCTURE; CRYSTAL; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; ENERGY; GEOMETRY; PREDICTION; STEREOSPECIFICITY; X RAY DIFFRACTION;

EID: 67749119977     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja803798b     Document Type: Article

References (87)

1. (a) Theopold, K. H. Acc. Client. Res, 1990, 23, 263-270.
2. (b) Pariya, C: Theopold. K. H. Curr Set 2000, 78, 1345-1351.
3. (c) Kim, W.-K.: Fevola. M. J.; Liable-Sands, L. M.; Rheingold. A. L.; Theopold, K. H. Organometallics 1998, 17, 4541-4543.
4. (d) MacAdams, L. A.; Kim, W.-K.; Liable-Sands, L. M.; Guzei, I. A.; Rheingold, A. L.; Theopold, K. H. Organometallics 2002, 21, 952-960.
5. (a) Gibson, V. C; Newton. C; Redshaw. C; Solan, G. A.; White, A. J. P.; Williams, D. J.; Maddox, P. J. Chem. Commun, 1998, 1651-1652.
6. (b) Gibson, V. C; Newton, C; Redshaw, C.; Solan. G. A.: White, A. J. P.; Williams, D. J. Eur. J. Inorg. Chem, 2001, 1895-1903.
7. For other examples of β-diketiminate Cr(III) complexes, see: (a) Cotton, F. A.; Czuchajowska. J.; Feng, X. Inorg. Chem, 1990, 29. 4329-4335.
8. (b) Cotton, F. A.; Czuchajowska, J.; Falvello, L. R.; Feng, X. Inorg. Chim. Acta 1990, 172, 135-136.
9. (a) Hogan, J. P. J. Polym. Set, Polym. Ed, 1970, S. 2637-2652.
10. (b) Karol, F. J.; Karapinka, G. L.; Wu, C; Dow, A. W.; Johnson, R. N.; Carriek, W. L. J. Polym. Sci., Part A 1972, 10, 2621-2637.
11. (c) McDaniel, M. P. Advj. Catal, 1985, 33, 47-98.
12. (d) Ajjou, J. A. N.; Scott, S. L.; Paquet. V. J. Am. Chem. Soc, 1998, 120, 415-416.
13. (a) MacAdams, L. A.; Buffone, G. P.; Incarvito, C. D.; Rheingold, A. L.; Theopold, K. H. J. Am. Chem. Soc, 2005, 127, 1082-1083.
14. (b) MacAdams, L. A.; Buffone, G. P.; Incarvito, C. D.; Golen, J. A.; Rheingold, A. L.; Theopold, K. H. Chem Commun, 2003, 1164-1165.
15. For an extensive review on three-coordinate metal complexes, see: Cummins, C. C. Prog. Inorg. Chem, 1998, 47, 685-836.
16. (a) Cummins, C. C; Baxter, S. M.; Wolczanski, P. T. J. Am. Chem. Soc, 1988, 110, 8731.
17. (b) Cummins. C. C; Schaller. C. P.; Van Duyne, G. D.; Wolczanski, P. T.; Chan, A. W. E.; Hoffmann, R. J. Am. Chem. Soc, 1991, 113, 2985.
18. (c) Bennett, J. L; Wolczanski, P. T. J. Am. Chem. Soc, 1994, 116, 2179-2180.
19. (d) Schaller. C. P.; Bonanno. J. B.; Wolczanski. P. T. J. Am. Chem. Soc, 1994, 116, 4133-4134.
20. (e) Slaughter, L. M.; Wolczanski. P. T.; Klinckman, T. R.; Cundari, T. R. J. Am. Chem. Soc, 2000, 122,7953-7975.
21. (f) Schaller, C. P.; Cummins, C. C; Wolczanski, P. T. J. Am. Chem. Soc, 1996, 118, 591-611.
22. (g) Bennett, J. L.; Wolczanski, P. T. J. Am. Chem. Soc, 1997, 119, 10696-10719.
23. (h) Cundari, T. R.; Klmckman. T. R.; Wolczanski, P. T. J. Am. Chem. Soc, 2002, 124, 1481-1487.
24. (a) LaPointe, R. E.; Wolczanski, P. T.; Mitchell. J. F.; J. Am. Chem. Soc, 1986, 108, 6382-6384.
25. (b) Neithamer, D. R.; LaPointe, R. E.: Wheeler, R. A.; Richeson. D. S.; Van Duyne, G. D.; Wolczanski. P. T. J. Am. Chem. Soc, 1989, 111, 9056-9072.
26. (c) Kleckley, T. S.; Bennett, J. L.; Wolczanski, P. T.; Lobkovsky, E. B. J. Am. Chem. Soc, 1997, 119, 247-248.
27. (d) Bonanno. J. B.; Henry, T. P.; Neithamer. D. R.: Wolczanski, P. T.; Lobkovsky, E. B. J. Am. Chem. Soc, 1996, 118, 5132-5133.
28. Schafer, D. F.; Wolczanski, P. T. J. Am. Chem. Soc, 1998, 120, 4881-4882.
29. (a) Laplaza, C. E.; Cummins, C. C. Science 1995, 268, 861-863.
30. (b) Laplaza, C. E.; Johnson, M. J. A.; Peters, J. C; Odom, A. L.; Kim, E.; Cummins, C. C; George, G. N.; Pickering, I. J. J. Am. Chem. Soc, 1996, 118, 8623-8638.
31. (c) Peters. J. C; Cherry. J.-P. F.; Thomas. J. C; Baraldo, L.; Mindiola, D. J.; Davis. W. M.; Cummins, C. C. J. Am. Chem. Soc, 1999, 121, 10053-10067.
32. (a) Mindiola, D. J.; Hillhouse. G. L. J. Am. Chem. Soc, 2001, 123, 4623-1624.
33. (b) Mindiola. D. J.; Hillhouse, G. L. J. Am. Chem. Soc, 2002, 124, 9976-9977.
34. (c) Melenkivitz, R.; Mindiola, D. J.; Hillhouse, G. L. J. Am. Chem. Soc, 2002, 124, 3846-3847.
35. (d) Waterman. R.; Hillhouse, G. L. J. Am. Chem. Soc, 2003, 125, 13350-13351.
36. (a) Kogut, E.; Wiencko, H. L.; Zhang, L.; Cordeau, D. E.; Warren, T. H. J. Am. Chem. Soc, 2005, 127, 11248-11249.
37. (b) Dai, X.; Kapoor. P.; Warren, T. H. J. Am. Chem. Soc, 2004, 126, 4798-4799.
38. Vela, J.; Smith, J. M.; Yu. Y.; Ketterer, N. A.; Flaschenriem, C. J.; Lachicotte, R. J.; Holland, P. L. J. Am. Chem. Soc, 2005, 127, 7857-7870.
39. (a) Smith, J. M.; Lachicotte, R. J.; Pittard, K. A.; Cundari, T. R.; Lukat- Rodgers, G.; Rodgers, K. R.: Holland, P. L. J. Am. Chem. Soc, 2001, 123, 9222-9223.
40. (b) Smith, J. M.; Lachicotte, R. J.; Holland, P. L. J. Am. Chem. Soc, 2003, 125, 15752-15753.
41. (c) Vela, J.; Stoian, S.; Flaschenriem, C. J.; Munck. E.; Holland, P. L. J. Am. Chem. Soc, 2004, 126, 4522-4523.
42. (d) Andres, H.; Bominaar, E. L.; Smith, J. M.; Eckert, N. A.; Holland, P. L.; Munck. E. J. Am. Chem. Soc, 2002, 124, 3012-3025.
43. (e) Smith, J. M.; Sadique, A. R.; Cundari, T. R.; Rodgers, K. R.; Lukat-Rodgers, G.; Lachicotte, R. J.; Flaschenriem, C. J.; Vela, J.; Holland, P. L. J. Am. Chem. Soc, 2006, 128, 756-769.
44. (a) Holland, P. L.; Tolman. W. B. J. Am. Chem. Soc, 1999, 121, 7270- 7271.
45. (b) Holland. P. L.; Tolman. W. B. J. Am. Chem. Soc, 2000, 122, 6331-6332.
46. (c) Randall, D. W.; George, S. D.; Holland, P. L.; Hedman, B.; Hodgson. K. O.; Tolman. W. B.; Solomon. E. I. J. Am. Chem. Soc, 2000, 122, 11632-11648.
47. (a) Bailey, B. C; Fan, H.; Baum, E. W.; Huffman, J. C; Baik, M.- H.; Mindiola, D. J. J. Am. Chem. Soc, 2005, 127, 16016.
48. (b) Bailey, B. C; Fan, H.: Huffman, J. C; Baik, M.-H.: Mindiola, D. J. J. Am. Chem. Soc, 2007, 129, 8781-8793.
49. Holland, P. L.; Cundari, T. R.; Perez, L. L.; Eckert, N. A.; Lachicotte, R. J. J. Am. Chem. Soc, 2002, 124, 14416-14424.
50. For a general description of the equipment and techniques used in carrying out this chemistry, see: Burger, B. J.; Bercaw, J. E. In Experimental Organometallic Chemistry, Wayda, A. L., Darensbourg, M. Y., Eds.; ACS Symposium Series 357; American Chemical Society: Washington. D.C., 1987; pp 79-98.
51. Pangborn, A. B.; Giardello, M. A.; Grubbs. R. H.; Rosen, R. K.; Timmers, F. J. Organometallics 1996, 15, 1518-1520.
52. Budzelaar, P. H. M.; van Oort. A. B.; Orpen. A. G. Eur. J. Inorg. Chem, 1998, 1485-1494.
53. Schrock. R. R.: Fellmann. J. D. J. Am. Chem. Soc, 1978, 100, 3359-3370.
54. (a) Tilley. T. D. Organometallics 1985, 4, 1452-1457.
55. (b) Arnold, J.; Roddick. D. M.; Tilley. T. D.; Geib. S. J. Inorg. Chem, 1988, 27, 3510-3514.
56. (c) Roddick, D. M.; Heyn, R. H.; Tilley, T. D. Organometallics 1989, 8, 324-330.
57. (a) Sur, S. K. J. Magn. Resort, 1989, 82, 169-173.
58. (b) Evans. D. F. J. Chem. Soc, 1959, 2003-2005.
59. (a) SAINT 6.1: Bruker Analytical X-Rav Systems: Madison. Wl.
60. (b) SHELXTL-PIus V5.10; Bruker Analytical X-Ray Systems: Madison, WI.
61. Jaguar, 6.0 ed.; Sehrödinger, L.L.C.: Portland, OR, 1991-2005.
62. (a) Becke, A. D. J. Chem Phys, 1993, 98, 5648-5652.
63. (b) Lee, C. T.; Yang. W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
64. Hay, P. J.; Wadt. W. R. J. Chem Phys, 1985, 82, 270-283.
65. Dunning. T. H. J. Chem Phys, 1989, 90, 1007-1023.
66. (a) Becke. A. D. Phys. Rev. A 1988, 38, 3098-3100.
67. (b) Perdew, J. P.: Wang, Y. Phys. Rev. B 1986, 33, 8800-8802.
68. te Velde, G. T.; Bickelhaupt, F. M.; Baerends, E. J.; Guerra, C. F.; Van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem, 2001, 22, 931-967.
69. Stender, M.; Wright, R. J.; Eichler, B. E.; Prust, J.; Olmstead, M. M.; Roesky, H. B.; Power, P. P. Dalton Trans, 2001, 3465-3469.
70. Budzelaar, P. H.; de Gelder, R.; Gal, A. W. Organometallics 1998, 17, 4121-123.
71. (a) Smith, J. M.; Lachicotte, R. J.; Holland. P. L. Organometallics 2002, 21, 4808-4814.
72. (b) Vela, J.; Vaddadi, S.; Cundari, T. R.; Smith, J. M.; Gregory, E. A.; Lachicotte, R. J.; Flaschenriem, C. J.; Holland, P. L. Organometallics 2004, 23, 5226-5239.
73. Three-coordinate "ate" complexes of Cr(II) have been scarcely repotted: (a) Sydora, O. L.; Wolczanski, P. T.; Lobkovsky, E. B.; Buda, C: Cundari, T. R. Inorg. Chem, 2005, 44, 2606-2618.
74. (b) Hvoslef. J.; Hope, H.; Murray, B. D.: Power, P. P. J. Chem. Soc, Chem. Commun, 1983, 1438-1439.
75. Kogut, E.; Zeller, A.; Warren, T. H.; Strassner, T. J. Am. Chem. Soc, 2004, 126, 11984-11994.
76. (a) Ziegler, T.; Rauk, A. Inorg, Chem, 1979, 18, 1755-1759.
77. (b) Frenking, G.; Fröhlich, N. Chem Rev, 2000, 100, 717-774.
78. Sc(l) complexes are exceedingly rare, (a) Beetstra, D. J.; Meetsma, A.; Hessen, B.: Teuben, J. H. Organometallics 2003, 22, 4372-4374.
79. (b) Neculai, A. M.; Neculai, D.; Roesky, H. W.; Magull, J.; Baldus, M.; ronesi, O.; Jansen, M. Orgnometallics 2002, 21, 2590-2592.
80. (c) Neculai, A.-M.; Cummins, C. C; Neculai, D.; Roesky, H. W.; Bunkoczi. G.; Walfort, B.; Stalke, D. Inorg. Chem, 2003, 42. 8803-8810.
81. (d) Arnold, P. L.; Cloke, F. G. N.; Hitchcock. P. B.; Nixon, J. F. J. Am. Chem. Soc, 1996, 118, 7630-7631.
82. Three-coordinate ate complexes of Mn(II) have been reported, (a) Putzer. M. A.; Neumuller. B.; Dehnicke. K.; Magull, J. Chem. Ber, 1996, 129, 715-719.
83. (b) Seidel, W.; Burger. I. Z. Chem, 1977, 17, 31.
84. (c) Barlett, R. A.; Olmstead, M. M.; Power, P. P.; Shoner, S. C. Organometallics 1988, 7. 1801-1806.
85. A three-coordinate Mn(I) complex has been reported. Chai, J.; Zhu, H.; Stuckl, A. C: Roeskv. H. W.: Magull. J.; Bencini, A.; Caneschi. A.; Gatteschi, D. J. Am. Chem. Soc, 2005, 127, 9201-9206.
86. For examples of three-coordinate Mn(III) complexes, see: (a) Ellison. J. J.; Power, P. P.: Steven, C; Shoner, S. C. J. Am. Chem. Soc, 1989, 111, 8044-8046.
87. (b) Kralik, M. S.; Stahl, L.; Arif, A. M.; Strouse, C. E.: Ernst, R. D. Organometallics 1992, 11, 3617-3621.