Electronic structures of homoleptic [tris(2,2'-bipyridine)M]n complexes of the early transition metals (M = Sc, Y, Ti, Zr, Hf, V, Nb, Ta; N = 1+, 0, 1-, 2-, 3-): An experimental and density functional theoretical study

Inorganic Chemistry

Volumn 52, Issue 4, 2013, Pages 2242-2256

  Bowman, Amanda C ^c   England, Jason ^a   Sproules, Stephen ^b   Weyhermüller, Thomas ^a   Wieghardt, Karl ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^b UNIVERSITY OF MANCHESTER   (United Kingdom)

^c TRANSYLVANIA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

2,2' BIPYRIDINE; DRUG DERIVATIVE; ORGANOMETALLIC COMPOUND; TRANSITION ELEMENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; QUANTUM THEORY; SYNTHESIS; X RAY CRYSTALLOGRAPHY;

2,2'-DIPYRIDYL; CRYSTALLOGRAPHY, X-RAY; ELECTRONS; MODELS, MOLECULAR; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; TRANSITION ELEMENTS;

EID: 84874048985     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic302799s     Document Type: Article

References (92)

1. Constable, E. C. Adv. Inorg. Chem. 1989, 34, 1-37
2. Kaim, W. Chem. Ber. 1981, 114, 3789
3. Crawford, N. P.; Melson, G. A. Inorg. Nucl. Chem. Lett. 1968, 4, 399
4. Crawford, N. P.; Melson, G. A. J. Chem. Soc., A 1969, 427
5. Herzog, S.; Byhan, G.; Wulfert, P. Z. Chem. 1961, 1, 370
6. Inove, M.; Horiba, T.; Hara, K. Bull. Chem. Soc. Jpn. 1978, 51, 3073
7. Herzog, S.; Gustav, K. Z. Naturforsch. 1962, 17b, 62
8. Herzog, S.; Grimm, U. Z. Chem. 1967, 7, 432
9. Nikiforov, G. B.; Roesky, H. W.; Noltemeyer, M.; Schmidt, H.-G. Polyhedron 2004, 23, 561
10. Synthesis: Herzog, S.; Taube, R. Z. Anorg. Allg. Chem. 1960, 306, 159
11. UV-vis spectra: Pappalardo, R. Inorg. Chim. Acta 1968, 2, 209
12. König, E.; Herzog, S. J. Inorg. Nucl. Chem. 1970, 32, 613
13. Intrared spectrum: König, E.; Lindner, E. Spectrochim. Acta 1972, 28A, 1393
14. EPR spectrum: König, E. Z. Naturforsch. 1964, 19a, 1139
15. X-ray structure: Albrecht, G. Z. Chem. 1963, 3, 182
16. UV-vis spectra: Hanazaki, I.; Nagakura, S. Bull. Chem. Soc. Jpn. 1971, 44, 2312
17. Kaizu, Y.; Yazaki, T.; Torii, Y.; Kobayashi, H. Bull. Chem. Soc. Jpn. 1970, 43, 2068
18. 1H NMR: Flamini, A.; Giuliani, A. M. Inorg. Chim. Acta 1986, 112, L7
19. Herzog, S.; Gutsche, E. Z. Chem. 1963, 3, 393
20. Herzog, S.; Zühlke, M. Z. Chem. 1966, 6, 434
21. Herzog, S.; Grimm, U. Z. Chem. 1968, 8, 186
22. Herzog, S.; Zühlke, H. Z. Naturforsch. 1960, 15b, 466
23. Quirk, J.; Wilkinson, G. Polyhedron 1982, 1, 209
24. Herzog, S.; Zühlke, H. Z. Chem. 1966, 6, 382
25. Rosa, P.; Mézailles, N.; Ricard, L.; Mathey, F.; LeFloch, P. Angew. Chem., Int. Ed. 2000, 39, 1823
26. Herzog, S.; Schuster, R. Z. Naturforsch. 1962, 17b, 62
27. Herzog, S.; Wulf, E. Z. Chem. 1966, 6, 434
28. Bellavance, P.; Corey, E. J.; Corey, J. Y.; Hey, G. Inorg. Chem. 1977, 16, 462
29. Irwin, M.; Jenkins, R. K.; Denning, M. S.; Krämer, T.; Grandjean, F.; Long, G. J.; Merchel, R.; McGrady, J. E.; Goicoechea, J. M. Inorg. Chem. 2010, 49, 6160
30. Irwin, M.; Doyle, L. R.; Krämer, T.; Herchel, R.; McGrady, J. E.; Goicoechea, J. M. Inorg. Chem. 2012, 51, 12301
31. Gore-Randall, E.; Irwin, M.; Denning, M. S.; Goicoechea, J. M. Inorg. Chem. 2009, 48, 8304
32. Roitershtein, D.; Domingos, A.; Pereira, L. C. J.; Ascenso, J. R.; Marques, N. Inorg. Chem. 2003, 42, 7666
33. Scarborough, C. C.; Sproules, S.; Weyhermüller, T.; DeBeer, S.; Wieghardt, K. Inorg. Chem. 2011, 50, 12446
34. Bowman, A. C.; Sproules, S.; Wieghardt, K. Inorg. Chem. 2012, 51, 3707
35. England, J.; Scarborough, C. C.; Weyhermüller, T.; Sproules, S.; Wieghardt, K. Eur. J. Inorg. Chem. 2012, 4605
36. Hanson, G. R.; Gates, K. E.; Noble, C. J.; Griffin, M.; Mitchell, A.; Benson, S. J. Inorg. Biochem. 2004, 98, 903
37. George, G. N. EXAFSPAK & EDG-FIT; Stanford Synchrotron Radiation Lightsource, Stanford Linear Accelerator Center, Stanford University: Palo Alto, CA, 2000.
38. Neese, F. Orca, an Ab Initio Density Functional and Semiempirical Electronic Structure Program Package, version 2.8, revision 2287; Universität Bonn: Bonn, Germany, 2010.
39. Becke, A. D. Phys. Rev. A 1988, 38, 3098
40. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
41. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785
42. Weigend, F.; Ahlrichs, R. Phys. Chem. Chem. Phys. 2005, 7, 3297
43. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829
44. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571
45. van Wuellen, C. J. Chem. Phys. 1998, 109, 392
46. van Leuthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1993, 99, 4597
47. van Lenthe, E.; Baerends, E. J.; Snijders, J. G. J. Chem. Phys. 1994, 101, 9783
48. Pantazis, D. A.; Chen, X. Y.; Landis, C. R.; Neese, F. J. Chem. Theory Comput. 2008, 4, 908
49. Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119
50. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283
51. Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 242, 652
52. Neese, F.; Wennmohs, F.; Hansen, A.; Becker, U. Chem. Phys. 2009, 356, 98
53. Kossmann, S.; Neese, F. Chem. Phys. Lett. 2009, 481, 240
54. Neese, F. J. Comput. Chem. 2003, 24, 1714
55. Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799
56. Grimme, S. J. Comput. Chem. 2004, 25, 1463
57. Grimme, S. J. Comput. Chem. 2006, 27, 1787
58. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
59. Pulay, P. Chem. Phys. Lett. 1980, 73, 393
60. Pulay, P. J. Comput. Chem. 1992, 3, 556
61. Noodleman, L. J. Chem. Phys. 1981, 74, 5737
62. Noodleman, L.; Norman, J. G.; Osborne, J. H.; Aizman, A.; Case, D. A. J. Am. Chem. Soc. 1985, 107, 3418
63. Noodleman, L.; Davidson, E. R. Chem. Phys. 1986, 109, 131
64. Noodleman, L.; Case, D. A.; Aizman, A. J. Am. Chem. Soc. 1988, 110, 1001
65. Noodleman, L.; Peng, C. Y.; Case, D. A.; Monesca, J. M. Coord. Chem. Rev. 1995, 144, 199
66. Soda, T.; Kitagawa, Y.; Onishi, T.; Takano, Y.; Shigetu, Y.; Nagao, H.; Yoshioka, Y.; Yamaguchi, K. Chem. Phys. Lett. 2000, 319, 223
67. Yamaguchi, K.; Takahara, Y.; Fueno, T. In Applied Quantum Chemistry; Smith, V. H., Ed.; Reidel: Dordecht, The Netherlands, 1986; p 155.
68. Neese, F. J. Phys. Chem. Solids 2004, 65, 781
69. Pettersen, E. F.; Goddard, T. D.; Huang, C. C.; Couch, G. S.; Greenblatt, D. M.; Meng, E. C.; Ferrin, T. E. J. Comput. Chem. 2004, 25, 1605
70. Sheldrick, G. M. SADABS, Bruker-Siemens Area Detector Absorption and Other Corrections, Version 2008/1; University of Göttingen: Göttingen, Germany, 2006.
71. ShelXTL 6.14; Bruker AXS Inc.: Madison, WI, 2003.
72. Sheldrick, G. M. ShelXL97; University of Göttingen: Göttingen, Germany, 1997.
73. König, E.; Kremer, S. Chem. Phys. Lett. 1970, 5, 87
74. Heath, G. A.; Yellowlees, L. J.; Braterman, P. S. J. Chem. Soc., Chem. Commun. 1981, 287
75. Heath, G. A.; Yellowlees, L. J.; Braterman, P. S. Chem. Phys. Lett. 1982, 92, 646
76. Carrington, A.; McLachlan, A. D. Introduction to Magnetic Resonance; Harper & Row: New York, 1967.
77. Spikes, G. H.; Sproules, S.; Bill, E.; Weyhermüller, T.; Wieghardt, K. Inorg. Chem. 2008, 47, 10935
78. Sproules, S.; Weyhermüller, T.; DeBeer, S.; Wieghardt, K. Inorg. Chem. 2010, 49, 5241
79. Wong, E. W.; Walsby, C. J.; Storr, T.; Leznoff, D. B. Inorg. Chem. 2010, 49, 3343
80. Shulman, R. G.; Yafet, Y.; Eisenberger, P.; Blumberg, W. E. Proc. Natl. Acad. Sci. U.S.A. 1976, 73, 1384
81. Sproules, S.; Benedito, F. L.; Bill, E.; Weyhermüller, T.; DeBeer George, S.; Wieghardt, K. Inorg. Chem. 2009, 48, 10926
82. Bock, H.; Lehn, J.-M.; Pauls, J.; Holl, S.; Krenzel, V. Angew. Chem., Int. Ed. 1999, 38, 952
83. Buttery, J. H. N.; Effendy; Mutrofin, S.; Plackett, N. C.; Skelton, B. W.; Whitaker, C. R.; White, A. H. Z. Anorg. Allg. Chem. 2006, 632, 1851
84. Scarborough, C. C.; Wieghardt, K. Inorg. Chem. 2011, 50, 9773
85. Nikiforov, G. B.; Roesky, H. W.; Noltemeyer, M.; Schmidt, H.-G. Polyhedron 2004, 23, 561
86. Rosa, P.; Mézailles, N.; Ricard, L.; Mathey, F.; LeFloch, P. Angew. Chem., Int. Ed. 2000, 39, 1823
87. Wulf, E.; Herzog, S. Z. Anorg. Allg. Chem. 1972, 387, 81
88. Inoue, M.; Horiba, T.; Hara, K. Bull. Chem. Soc. Jpn. 1978, 51, 3073
89. Scarborough, C. C.; Lancaster, K. M.; DeBeer, S.; Weyhermüller, T.; Sproules, S.; Wieghardt, K. Inorg. Chem. 2012, 51, 3718
90. Kahn, O. Molecular Magnetism; Wiley-VCH Inc.: New York, 1993.
91. Herzog, S.; Gustav, K. Z. Anorg. Allg. Chem. 1966, 346, 150
92. Daff, P. J.; Etienne, M.; Donnadieu, B.; Knottenbelt, S. Z.; McGrady, J. E. J. Am. Chem. Soc. 2002, 124, 3818