Spin crossover-coupled electron transfer of [M(tacn) 2] 3+/2+ complexes (tacn) 1,4,7-triazacyclononane; M = Cr Mn Fe Co Ni)

Journal of the American Chemical Society

Volumn 131, Issue 17, 2009, Pages 6189-6197

  Lord, Richard L ^a   Schultz, Franklin A ^a,b   Baik, Mu Hyun ^a  

^a INDIANA UNIVERSITY   (United States)

^b INDIANA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM SOLVATION MODELS; ELECTRON TRANSFER; METAL INTERACTIONS; REDOX PROPERTY; REDUCTION POTENTIAL; SAWTOOTH PATTERN; SPIN CROSSOVERS; SPIN STATE; TRIAZACYCLONONANE;

CHROMIUM; CHROMIUM COMPOUNDS; COBALT COMPOUNDS; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; LIGANDS; MANGANESE; MANGANESE COMPOUNDS; METAL COMPLEXES; TRANSITION METALS;

SPIN DYNAMICS;

CHROMIUM; COPPER; IRON; LIGAND; MANGANESE; NICKEL; TRANSITION ELEMENT; 1,4,7 TRIAZACYCLONONANE; 1,4,7-TRIAZACYCLONONANE; HETEROCYCLIC COMPOUND; ORGANOMETALLIC COMPOUND;

ARTICLE; CHEMICAL STRUCTURE; ELECTRON TRANSPORT; REDUCTION KINETICS; THERMODYNAMICS; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ELECTRON; OXIDATION REDUCTION REACTION;

COMPUTER SIMULATION; ELECTRONS; HETEROCYCLIC COMPOUNDS; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; THERMODYNAMICS; TRANSITION ELEMENTS;

EID: 70149091731     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja809552p     Document Type: Article

References (99)

1. Lord, R. L.; Baik, M.-H. Inorg. Chem. 2008, 47, 4413-4420.
2. Gütlich, P.; Goodwin, H. A. Spin crossover in transition metal compounds; Springer: Berlin, 2004; Vols. I-III.
3. Turner, J. W.; Schultz, F. A. Coord. Chem. Rev. 2001, 219-221, 81-97.
4. Yoder, J. C.; Roth, J. P.; Gussenhoven, E. M.; Larsen, A. S.; Mayer, J. M. J. Am. Chem. Soc. 2003, 125, 2629-2640.
5. Meunier, B.; de Visser, S. P.; Shaik, S. Chem. Rev. 2004, 104, 3947-3980.
6. Shaik, S.; Kumar, D.; de Visser, S. P.; Altun, A.; Thiel, W. Chem. Rev. 2005, 105, 2279-2328.
7. Battistuzzi, G.; Bellei, M.; Zederbauer, M.; Furtmueller, P. G.; Sola, M.; Obinger, C. Biochemistry 2006, 45, 12750-12755.
8. Noodleman, L.; Han, W.-G. J. Biol. Inorg. Chem. 2006, 11, 674-694.
9. Mader, E. A.; Davidson, E. R.; Mayer, J. M. J. Am. Chem. Soc. 2007, 129, 5153-5166.
10. Das, A.; Grinkova, Y. V.; Sligar, S. G. J. Am. Chem. Soc. 2007, 129, 13778-13779.
11. Turner, J. W.; Schultz, F. A. J. Phys. Chem. B 2002, 106, 2009-2017.
12. De Alwis, D. C. L.; Schultz, F. A. Inorg. Chem. 2003, 42, 3616-3622.
13. Hossain, F.; Rigsby, M. A.; Duncan, C. T.; Milligan, P. L.; Lord, R. L.; Baik, M.-H.; Schultz, F. A. Inorg. Chem. 2007, 46, 2596-2603.
14. Baik, M.-H.; Friesner, R. A. J. Phys. Chem. A 2002, 106, 7407-7415.
15. Paulsen, H.; Trautwein, A. X. Top. Curr. Chem. 2004, 235, 197-220.
16. Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Acc. 2001, 107, 48-55.
17. Salomon, O.; Reiher, M.; Hess, B. A. J. Chem. Phys. 2002, 117, 4729-4737.
18. Reiher, M. Inorg. Chem. 2002, 41, 6928-6935.
19. Swart, M.; Groenhof, A. R.; Ehlers, A. W.; Lammertsma, K. J. Phys. Chem. A 2004, 108, 5479-5483.
20. Deeth, R. J.; Fey, N. J. Comput. Chem. 2004, 25, 1840-1848.
21. Fouqueau, A.; Mer, S.; Casida, M. E.; Daku, L. M. L.; Hauser, A.; Mineva, T.; Neese, F. J. Chem. Phys. 2004, 120, 9473-9486.
22. Fouqueau, A.; Casida, M. E.; Daku, L. M. L.; Hauser, A.; Neese, F. J. Chem. Phys. 2005, 122, 044110.
23. Ganzenmuller, G.; Berkaine, N.; Fouqueau, A.; Casida, M. E.; Reiher, M. J. Chem. Phys. 2005, 122, 234321.
24. Daku, L. M. L.; Vargas, A.; Hauser, A.; Fouqueau, A.; Casida, M. E. ChemPhysChem 2005, 6, 1393-1410.
25. Paulsen, H.; Wolny, J. A.; Trautwein, A. X. Monatsh. Chem. 2005, 136, 1107-1118.
26. Pierloot, K.; Vancoillie, S. J. Chem. Phys. 2006, 125, 124303.
27. Rong, C. Y.; Lian, S. X.; Yin, D. L.; Shen, B.; Zhong, A. G.; Bartolotti, L.; Liu, S. B. J. Chem. Phys. 2006, 125, 174102.
28. Zein, S.; Borshch, S. A.; Fleurat-Lessard, P.; Casida, M. E.; Chermette, H. J. Chem. Phys. 2007, 126, 014105.
29. Conradie, J.; Ghosh, A. J. Chem. Theory Comput. 2007, 3, 689-702.
30. Wasbotten, I. H.; Ghosh, A. Inorg. Chem. 2007, 46, 7890-7898.
31. Pierloot, K.; Vancoillie, S. J. Chem. Phys. 2008, 128, 034104.
32. Güell, M.; Luis, J. M.; Solà, M.; Swart, M. J. Phys. Chem. A 2008, 112, 6384-6391.
33. Wieghardt, K.; Schmidt, W.; Herrmann, W.; Kueppers, H. J. Inorg. Chem. 1983, 22, 2953-2956.
34. Crawford, P. W.; Schultz, F. A. Inorg. Chem. 1994, 33, 4344-4350.
35. Turner, J. W.; Schultz, F. A. Inorg. Chem. 1999, 38, 358-364.
36. Turner, J. W.; Schultz, F. A. Inorg. Chem. 2001, 40, 5296-5298.
37. Chaudhuri, P.; Wieghardt, K. Prog. Inorg. Chem. 1987, 35, 329-436.
38. Griffith, J. S. The theory of transition-metal ions. University Press: Cambridge, U.K., 1964.
39. van Gaal, H. L. M.; van der Linden, J. G. M. Coord. Chem. Rev. 1982, 47, 41-54.
40. Richardson, D. E.; Ryan, M. F.; Khan, M. N. I.; Maxwell, K. A. J. Am. Chem. Soc. 1992, 114, 10482-10485.
41. Jaguar 7.0; Schrödinger, LLC: New York, NY, 2007.
42. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
43. Lee, C. T.; Yang, W. T.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
44. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
45. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
46. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270-283.
47. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284-298.
48. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299-310.
49. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007-1023.
50. Werner, H. J.; Knowles, P. J.; Lindh, R.; Schuetz, M., et al. (see http:// www.molpro.net). MOLPRO, version 2006.1, a package of ab initio programs.
51. Friesner, R. A.; Murphy, R. B.; Beachy, M. D.; Ringnalda, M. N.; Pollard, W. T.; Dunietz, B. D.; Cao, Y. X. J. Phys. Chem. A 1999, 103, 1913-1928.
52. Marten, B.; Kim, K.; Cortis, C.; Friesner, R. A.; Murphy, R. B.; Ringnalda, M. N.; Sitkoff, D.; Honig, B. J. Phys. Chem. 1996, 100, 11775-11788.
53. Edinger, S. R.; Cortis, C.; Shenkin, P. S.; Friesner, R. A. J. Phys. Chem. B 1997, 101, 1190-1197.
54. Rashin, A. A.; Honig, B. J. Phys. Chem. 1985, 89, 5588-5593.
55. Cramer, C. J. Essentials of computational chemistry: theories and models, 2nd ed.; J. Wiley: Hoboken, NJ, 2004.
56. Bard, A. J.; Faulkner, L. R. Electrochemical Methods; John Wiley & Sons, Inc.: New York, 1980.
57. Reiss, H.; Heller, A. J. Phys. Chem. 1985, 89, 4207-4213.
58. Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Coe, J. V.; Tuttle, T. R. J. Phys. Chem. A 1998, 102, 7787-7794.
59. Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Tuttle, T. R.; Coe, J. V. J. Phys. Chem. A 1998, 102, 9308-9308.
60. Zhan, C.-G.; Dixon, D. A. J. Phys. Chem. A 2001, 105, 11534-11540.
61. Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2006, 110, 16066-16081.
62. Computed axial and equitorial bond lengths were averaged to compare the trigonal prismatic experimental structure to the JT distorted octahedral computed structure.
63. Creaser, I. I.; Engelhardt, L. M.; Harrowfield, J. M.; Sargeson, A. M.; Skelton, B. W.; White, A. H. Aust. J. Chem. 1993, 46, 465-476.
64. Anderson, P. A.; Creaser, I. I; Dean, C.; Harrowfield, J. M.; Horn, E.; Martin, L. L.; Sargeson, A. M.; Snow, M. R.; Tiekink, E. R. T. Aust. J. Chem. 1993, 46, 449-463.
65. Endicott, J. F.; Perkovic, M. W.; Heeg, M. J.; Ryu, C. K.; Thompson, D. Adv. Chem. Ser. 1997, 253, 199-220.
66. Jubb, J.; Larkworthy, L. F.; Oliver, L. F.; Povey, D. C.; Smith, G. W. J. Chem. Soc., Dalton Trans. 1991, 2045-2050.
67. Kromm, A.; Sheldrick, W. S. Acta Crystallogr., Sect. E 2007, 63, m581-m583.
68. Boeyens, J. C. A.; Forbes, A.; Hancock, R. D.; Wieghardt, K. Inorg. Chem. 1985, 24, 2926-2931.
69. Marsh, R. Acta Crystallogr., Sect. B 1987, 43, 174-178.
70. Kueppers, H. J.; Neves, A.; Pomp, C.; Ventur, D.; Wieghardt, K.; Nuber, B.; Weiss, J. Inorg. Chem. 1986, 25, 2400-2408.
71. Wang, Q.; Yan, S.; Liao, D.; Jiang, Z.; Cheng, P.; Leng, X.; Wang, H. J. Mol. Struct. 2002, 608, 49-53.
72. Zompa, L. J.; Margulis, T. N. Inorg. Chim. Acta 1978, 28, L157-L159.
73. Wieghardt, K.; Walz, W.; Nuber, B.; Weiss, J.; Ozarowski, A.; Stratemeier, H.; Reinen, D. Inorg. Chem. 1986, 25, 1650-1654.
74. Gütlich, P.; Goodwin, H. A. Top. Curr. Chem. 2004, 233, 1-47.
75. Garcia, Y.; Gütlich, P. Top. Curr. Chem. 2004, 234, 49-62.
76. Goodwin, H. A. Top. Curr. Chem. 2004, 234, 23-47.
77. Krivokapic, I.; Zerara, M.; Daku, M. L.; Vargas, A.; Enachescu, C.; Ambrus, C.; Tregenna-Piggott, P.; Amstutz, N.; Krausz, E.; Hauser, A. Coord. Chem. Rev. 2007, 251, 364-378.
78. Larsson, S.; Staahl, K.; Zerner, M. C. Inorg. Chem. 1986, 25, 3033-3037.
79. Geselowitz, D. A. Inorg. Chim. Acta 1989, 163, 79-86.
80. Newton, M. D. J. Phys. Chem. 1991, 95, 30-38.
81. Endres, R. G.; LaBute, M. X.; Cox, D. L. J. Chem. Phys. 2003, 118, 8706-8714.
82. van Koningsbruggen, P. J.; Maeda, Y.; Oshio, H. Top. Curr. Chem. 2004, 233, 259-324.
83. Nihei, M.; Shiga, T.; Maeda, Y.; Oshio, H. Coord. Chem. Rev. 2007, 251, 2606-2621.
84. Halepoto, D. M.; Holt, D. G. L.; Larkworthy, L. F.; Povey, D. C.; Smith, G. W.; Leigh, G. J. Polyhedron 1989, 8, 1821-1822.
85. Eaton, J. P.; Nicholls, D. Transition Met. Chem. 1981, 6, 203-206.
86. Nelson, K. J.; Giles, I. D.; Shum, W. W.; Arif, A. M.; Miller, J. S. Angew. Chem., Int. Ed. 2005, 44, 3129-3132.
87. Deeth, R. J. Eur. J. Inorg. Chem. 2006, 2551-2555.
88. Gütlich, P.; McGarvey, B. R.; Kläui, W. Inorg. Chem. 1980, 19, 3704-3706.
89. Navon, G.; Kläui, W. Inorg. Chem. 1984, 23, 2722-2725.
90. Kläui, W.; Eberspach, W.; Gütlich, P. Inorg. Chem. 1987, 26, 3977-3982.
91. n+ calculations assume T = 276.15 K so direct comparison [Mn(tacn)2] to the experimental results may be made.
92. Hendry, P.; Ludi, A. Adv. Inorg. Chem. 1990, 35, 117-198.
93. Buhks, E.; Bixon, M.; Jortner, J.; Navon, G. Inorg. Chem. 1979, 18, 2014-2018.
94. Endicott, J. F.; Brubaker, G. R.; Ramasami, T.; Kumar, K.; Dwara-kanath, K.; Cassel, J.; Johnson, D. Inorg. Chem. 1983, 22, 3754-3763.
95. Hammershoi, A.; Geselowitz, D.; Taube, H. Inorg. Chem. 1984, 23, 979-982.
96. Shalders, R. D.; Swaddle, T. W. Inorg. Chem. 1995, 34, 4815-4820.
97. Beattie, J. K.; Elsbernd, H. Inorg. Chim. Acta 1995, 240, 641-644.
98. Bernhardt, P. V.; Jones, L. A.; Sharpe, P. C. Inorg. Chem. 1997, 36, 2420-2425.
99. Swaddle, T. W. Chem. Rev. 2005, 105, 2573-2608.