Role of the metal in the bonding and properties of bimetallic complexes involving manganese, iron, and cobalt

Journal of the American Chemical Society

Volumn 136, Issue 5, 2014, Pages 1842-1855

  Tereniak, Stephen J ^a   Carlson, Rebecca K ^a,b   Clouston, Laura J ^a   Young, Victor G ^a   Bill, Eckhard ^c   Maurice, Rémi ^a,b   Chen, Yu Sheng ^d   Kim, Hyun Jung ^a,b   Gagliardi, Laura ^a,b   Lu, Connie C ^a  

^a University of Minnesota   (United States)

^b UNIVERSITY OF MINNESOTA   (United States)

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

^d UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO QUANTUM CHEMICAL METHODS; ANOMALOUS SCATTERING; HETERO BIMETALLIC COMPLEXES; INDUCTIVELY COUPLED PLASMA-OPTICAL EMISSION SPECTROMETRY; METAL-METAL INTERACTIONS; MULTICONFIGURATIONAL WAVE FUNCTIONS; SSBAUER SPECTROSCOPIES; UV-VIS-NIR SPECTROSCOPY;

CALCULATIONS; CHEMICAL BONDS; CHLORINE COMPOUNDS; COBALT; COMBUSTION; COORDINATION REACTIONS; CYCLIC VOLTAMMETRY; INDUCTIVELY COUPLED PLASMA; IRON; IRON COMPOUNDS; MANGANESE; METAL IONS; MOLYBDENUM COMPOUNDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OPTICAL EMISSION SPECTROSCOPY; QUANTUM CHEMISTRY; SPIN DYNAMICS; SYNTHESIS (CHEMICAL); X RAY DIFFRACTION;

METALS;

COBALT; COBALT COMPLEX; COORDINATION COMPOUND; IRON; IRON COMPLEX; MANGANESE; MANGANESE COMPLEX; MANGANESE DERIVATIVE; METAL COMPLEX; TRANSITION ELEMENT; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; COLUMN CHROMATOGRAPHY; COMBUSTION; CONTROLLED STUDY; CYCLIC POTENTIOMETRY; DENSITY FUNCTIONAL THEORY; ELECTROCHEMISTRY; ELECTRON; MAGNETOMETRY; METAL BINDING; MOLECULAR INTERACTION; MOSSBAUER SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; ULTRAVIOLET SPECTROSCOPY; X RAY CRYSTALLOGRAPHY; X RAY DIFFRACTION;

COBALT; COORDINATION COMPLEXES; CRYSTALLOGRAPHY, X-RAY; IRON; MAGNETIC RESONANCE SPECTROSCOPY; MANGANESE; MODELS, CHEMICAL; MOLECULAR STRUCTURE;

EID: 84893774566     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja409016w     Document Type: Article

References (73)

1. Biological Inorganic Chemistry: Structure and Reactivity; Bertini, I., Gray, H. B., Stiefel, E. I., Valentine, J. S., Eds.; University Science Books: Sausalito, CA, 2007.
2. Fontecilla-Camps, J. C.; Volbeda, A.; Cavazza, C.; Nicolet, Y. Chem. Rev. 2007, 107, 4273
3. Ragsdale, S. W. J. Inorg. Biochem. 2007, 101, 1657
4. Dobbek, H.; Svetlitchnyi, V.; Gremer, L.; Huber, R.; Meyer, O. Science 2001, 293, 1281
5. Kung, Y.; Drennan, C. L. Curr. Opin. Chem. Biol. 2011, 15, 276
6. Jiang, W.; Yun, D.; Saleh, L.; Barr, E. W.; Xing, G.; Hoffart, L. M.; Maslak, M.-A.; Krebs, C.; Bollinger, J. M., Jr. Science 2007, 316, 1188
7. Jiang, W.; Bollinger, J. M., Jr.; Krebs, C. J. Am. Chem. Soc. 2007, 129, 7504
8. Stubbe, J.; Nocera, D. G.; Yee, C. S.; Chang, M. C. Y. Chem. Rev. 2003, 103, 2167
9. Dassama, L. M. K.; Boal, A. K.; Krebs, C.; Rosenzweig, A. C.; Bollinger, J. M. J. Am. Chem. Soc. 2012, 134, 2520
10. Roos, K.; Siegbahn, P. E. M. Biochemistry 2009, 48, 1878
11. Andersson, C. S.; Öhrström, M.; Popović-Bijelić, A.; Gräslund, A.; Stenmark, P.; Högbom, M. J. Am. Chem. Soc. 2012, 134, 123
12. Han, W.-G.; Giammona, D. A.; Bashford, D.; Noodleman, L. Inorg. Chem. 2010, 49, 7266
13. Younker, J. M.; Krest, C. M.; Jiang, W.; Krebs, C.; Bollinger, J. M., Jr.; Green, M. T. J. Am. Chem. Soc. 2008, 130, 15022
14. Sano, Y.; Weitz, A. C.; Ziller, J. W.; Hendrich, M. P.; Borovik, A. S. Inorg. Chem. 2013, 52, 10229
15. Carboni, M.; Latour, J.-M. Coord. Chem. Rev. 2011, 255, 186
16. Carboni, M.; Clémancey, M.; Molton, F.; Pécaut, J.; Lebrun, C.; Dubois, L.; Blondin, G.; Latour, J.-M. Inorg. Chem. 2012, 51, 10447
17. Jarenmark, M.; Haukka, M.; Demeshko, S.; Tuczek, F.; Zuppiroli, L.; Meyer, F.; Nordlander, E. Inorg. Chem. 2011, 50, 3866
18. Holman, T. R.; Wang, Z.; Hendrich, M. P.; Que, L., Jr. Inorg. Chem. 1995, 34, 134
19. Hotzelmann, R.; Wieghardt, K.; Flörke, U.; Haupt, H.-J.; Weatherburn, D. C.; Bonvoisin, J.; Blondin, G.; Girerd, J.-J. J. Am. Chem. Soc. 1992, 114, 1681
20. Ross, S.; Weyhermüller, T.; Bill, E.; Bothe, E.; Flörke, U.; Wieghardt, K.; Chaudhuri, P. Eur. J. Inorg. Chem. 2004, 984
21. Borovik, A. S.; Que, L., Jr.; Papaefthymiou, V.; Münck, E.; Taylor, L. F.; Anderson, O. P. J. Am. Chem. Soc. 1988, 110, 1986
22. Powers, T. M.; Gu, N. X.; Fout, A. R.; Baldwin, A. M.; Hernández Sánchez, R.; Alfonso, D. M.; Chen, Y.-S.; Zheng, S.-L.; Betley, T. A. J. Am. Chem. Soc. 2013, 135, 14448
23. Eames, E. V.; Harris, T. D.; Betley, T. A. Chem. Sci. 2012, 3, 407
24. Eames, E. V.; Hernández Sánchez, R.; Betley, T. A. Inorg. Chem. 2013, 52, 5006
25. Fout, A. R.; Xiao, D. J.; Zhao, Q.; Harris, T. D.; King, E. R.; Eames, E. V.; Zheng, S.-L.; Betley, T. A. Inorg. Chem. 2012, 51, 10290
26. Tsui, E. Y.; Tran, R.; Yano, J.; Agapie, T. Nat. Chem. 2013, 5, 293
27. Tsui, E. Y.; Agapie, T. Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 10084
28. Rudd, P. A.; Liu, S.; Gagliardi, L.; Young, V. G., Jr.; Lu, C. C. J. Am. Chem. Soc. 2011, 133, 20724
29. Rudd, P. A.; Liu, S.; Planas, N.; Bill, E.; Gagliardi, L.; Lu, C. C. Angew. Chem., Int. Ed. 2013, 52, 4449
30. Clouston, L. J.; Siedschlag, R. B.; Rudd, P. A.; Planas, N.; Hu, S.; Miller, A. D.; Gagliardi, L.; Lu, C. C. J. Am. Chem. Soc. 2013, 135, 13142
31. Zall, C. M.; Clouston, L. J.; Young, V. G., Jr.; Ding, K.; Kim, H. J.; Zherebetskyy, D.; Chen, Y.-S.; Bill, E.; Gagliardi, L.; Lu, C. C. Inorg. Chem. 2013, 52, 9216
32. Nippe, M.; Bill, E.; Berry, J. F. Inorg. Chem. 2011, 50, 7650
33. Nippe, M.; Victor, E.; Berry, J. F. Eur. J. Inorg. Chem. 2008, 5569
34. Kuppuswamy, S.; Bezpalko, M. W.; Powers, T. M.; Turnbull, M. M.; Foxman, B. M.; Thomas, C. M. Inorg. Chem. 2012, 51, 8225
35. Kuppuswamy, S.; Powers, T. M.; Johnson, B. M.; Bezpalko, M. W.; Brozek, C. K.; Foxman, B. M.; Berben, L. A.; Thomas, C. M. Inorg. Chem. 2013, 52, 4802
36. Bailey, P. J.; Coxall, R. A.; Dick, C. M.; Fabre, S.; Henderson, L. C.; Herber, C.; Liddle, S. T.; Loroño-González, D.; Parkin, A.; Parsons, S. Chem.-Eur. J. 2003, 9, 4820
37. Wulf, R. Acta Crystallogr. 1990, A46, 681
38. Toby, B. H.; Von Dreele, R. B. J. Appl. Crystallogr. 2013, 46, 544
39. O'Connor, C. J. Prog. Inorg. Chem. 1982, 29, 203
40. CRC Handbook of Chemistry and Physics, 59 th ed.; Weast, R. C.; Astle, M. J., Eds.; CRC Press: Boca Raton, FL, 1979.
41. Kahn, O. Molecular Magnetism; VCH: Weinheim, Germany, 1993.
42. Bill, E. julX, version 1.4.1; Germany, 2008.
43. Aquilante, F.; De Vico, L.; Ferré, N.; Ghigo, G.; Malmqvist, P.-Å.; Neogrády, P.; Pedersen, T. B.; Pitoňák, M.; Reiher, M.; Roos, B. O.; Serrano-Andrés, L.; Urban, M.; Veryazov, V.; Lindh, R. J. Comput. Chem. 2010, 31, 224
44. Malmqvist, P. A.; Pierloot, K.; Shahi, A. R. M.; Cramer, C. J.; Gagliardi, L. J. Chem. Phys. 2008, 128, 204109
45. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2004, 108, 2851
46. Roos, B. O.; Lindh, R.; Malmqvist, P.-Å.; Veryazov, V.; Widmark, P.-O. J. Phys. Chem. A 2005, 109, 6575
47. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89
48. Hess, B. A. Phys. Rev. A 1986, 33, 3742
49. Aquilante, F.; Pedersen, T. B.; Lindh, R. J. Chem. Phys. 2007, 126, 114107
50. Forsberg, N.; Malmqvist, P.-Å. Chem. Phys. Lett. 1997, 274, 196
51. Brynda, M.; Gagliardi, L.; Roos, B. O. Chem. Phys. Lett. 2009, 471, 1
52. Roos, B. O.; Borin, A. C.; Gagliardi, L. Angew. Chem., Int. Ed. 2007, 46, 1469
53. Noodleman, L. J. Chem. Phys. 1981, 74, 5737
54. Yamaguchi, K.; Takahara, Y.; Fueno, T. In Applied Quantum Chemistry; Smith, V. H., Jr.; Schaefer, H. F., III; Morokuma, K., Eds.; Reidel: Boston, 1986; p 155.
55. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision D.01; Gaussian, Inc.: Wallingford, CT, 2009.
56. Ernzerhof, M.; Perdew, J. P. J. Chem. Phys. 1998, 109, 3313
57. Perdew, J. P.; Ernzerhof, M.; Burke, K. J. Chem. Phys. 1996, 105, 9982
58. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2003, 118, 8207
59. Heyd, J.; Scuseria, G. E.; Ernzerhof, M. J. Chem. Phys. 2006, 124, 219906
60. Vydrov, O. A.; Scuseria, G. E. J. Chem. Phys. 2006, 125, 234109
61. Schäfer, A.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571
62. Schäfer, A.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829
63. Kim, M.; Kim, Y.-U.; Han, J. Polyhedron 2007, 26, 4003
64. Shin, B. K.; Kim, M.; Han, J. Polyhedron 2010, 29, 2560
65. Massoud, S. S.; Broussard, K. T.; Mautner, F. A.; Vicente, R.; Saha, M. K.; Bernal, I. Inorg. Chim. Acta 2008, 361, 123
66. Multiple Bonds Between Metal Atoms, 3 rd ed.; Cotton, F. A.; Murillo, C. A.; Walton, R. A., Eds.; Springer: New York, 2005.
67. Fohlmeister, L.; Liu, S.; Schulten, C.; Moubaraki, B.; Stasch, A.; Cashion, J. D.; Murray, K. S.; Gagliardi, L.; Jones, C. Angew. Chem., Int. Ed. 2012, 51, 8294
68. Freedman, D. E.; Han, T. H.; Prodi, A.; Müller, P.; Huang, Q.-Z.; Chen, Y.-S.; Webb, S. M.; Lee, Y. S.; McQueen, T. M.; Nocera, D. G. J. Am. Chem. Soc. 2010, 132, 16185
69. Nippe, M.; Berry, J. F. J. Am. Chem. Soc. 2007, 129, 12684
70. Lacy, D. C.; Gupta, R.; Stone, K. L.; Greaves, J.; Ziller, J. W.; Hendrich, M. P.; Borovik, A. S. J. Am. Chem. Soc. 2010, 132, 12188
71. Zhao, Q.; Betley, T. A. Angew. Chem., Int. Ed. 2011, 50, 709
72. Rivero, P.; Moreira, I. de P. R.; Illas, F.; Scuseria, G. E. J. Chem. Phys. 2008, 129, 184110
73. Valero, R.; Costa, R.; Moreira, I. de P. R.; Truhlar, D. G.; Illas, F. J. Chem. Phys. 2008, 128, 114103