Accurate redox potentials of mononuclear iron, manganese, and nickel model complexes

Journal of Computational Chemistry

Volumn 30, Issue 2, 2009, Pages 203-211

  Galstyan, Artur ^a   Knapp, Ernst Walter ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Density functional theory; Hypothetical functional B4XLYP; Iron manganese nickel model complexes; Low high spin states; Redox potential computation

Indexed keywords

IRON COMPOUNDS; MANGANESE; METAL COMPLEXES; METALLIC COMPOUNDS; NICKEL ALLOYS; POISSON EQUATION; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY; SECONDARY BATTERIES; SOLVENTS; SPIN DYNAMICS; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

ADJUSTABLE PARAMETERS; APROTIC SOLVENTS; B3LYP DFT; DENSITY-FUNCTIONAL THEORIES; DFT COMPUTATIONS; DIELECTRIC MEDIAS; ELECTRONIC GROUND STATE; HYPOTHETICAL FUNCTIONAL B4XLYP; IRON/MANGANESE/NICKEL MODEL COMPLEXES; LOW/HIGH SPIN STATES; REDOX POTENTIAL COMPUTATION; ROOT MEAN SQUARE DEVIATIONS; SPIN MULTIPLICITIES; TRANSITION-METAL COMPLEXES;

DENSITY FUNCTIONAL THEORY;

IRON; MANGANESE; NICKEL;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; OXIDATION REDUCTION REACTION; QUANTUM THEORY;

COMPUTER SIMULATION; IRON; MANGANESE; MODELS, CHEMICAL; NICKEL; OXIDATION-REDUCTION; QUANTUM THEORY;

EID: 58249091128     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21029     Document Type: Article

References (73)

1. Li, J.; Fisher, C. L.; Chen, J. L.; Bashford, D.; Noodleman, L. Inorg Chem 1996, 35, 4694.
2. Baik, M.-H.; Friesner, R. A. J Phys Chem A 2002, 106, 7407.
3. Torres, R. A.; Lovell, T.; Noodleman, L.; Case, D. A. J Am Chem. Soc 2003, 125, 1923.
4. Uudsemaa, M.; Tamm, T. J Phys Chem A. 2003, 107, 9997.
5. Noodleman, L.; Lovell, T.; Han, W.-G.; Li, J.; Himo, F. Chem Rev 2004, 104, 459.
6. Ziegler, T. Chem Rev 1991, 91, 651.
7. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J Chem Phys 1996, 104, 9546.
8. Niu, S.; Hall, M. B. Chem Rev 2000, 100, 353.
9. Ziegler, T.; Autschbach, J. Chem. Rev 2005, 105, 2695.
10. Siegbahn, P. E. M.; Blomberg, M. R. A. Chem Rev 2000, 100, 421.
11. Chen, J. L.; Noodleman, L.; Case, D. A.; Bashford, D. J Phys Chem 1994, 98, 11059.
12. Fu, Y.; Liu, L.; Yu, H.-Z.; Wang, Y.-M.; Guo, Q.-X. J Am Chem Soc 2005, 127, 7227.
13. Raymond, K. S.; Grafton, A. K.; Wheller, R. A. J Phys Chem. B 1997, 101, 623.
14. Schmidt am Busch, M.; Knapp, E. W. J Am Chem Soc 2005, 127, 15730.
15. Winget, P.; Weber, E. J.; Cramer, C. J.; Truhlar, D. G. Phys Chem. Chem Phys 2000, 2, 1231.
16. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974.
17. Vosko, S. H.; Wilk, L.; Nusair, M. Can J Phys 1980, 58, 1200.
18. Becke, A. D. Phys Rev A 1988, 38, 3098.
19. Lee, C.; Yang, W.; Paar, R. G. Phys Rev B 1988, 37, 785.
20. Becke, A. D. J Chem. Phys 1993, 98, 5648.
21. Reiher, M.; Salomon, O.; Hess, B. A. Theor Chem Acc 2001, 107, 48.
22. Salomon, O.; Reiher, M.; Hess, B. A. J Chem Phys 2002, 117, 4729.
23. Handy, N. C.; Cohen, A. J. Mol Phys 2001, 99, 403.
24. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
25. Swart, M.; Groenhof, A. R.; Ehlers, A. W.; Lammertsma, K. J Phys Chem A 2004, 108, 5479.
26. Zhou, F.; Cococcioni, M.; Marianetti, C. A.; Morgan, D.; Ceder, G. Phys Rev B 2004, 70, 235121.
27. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Pople, J. A. J Chem Phys 1998, 109, 42.
28. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K.; Rassolov, V.; Pople, J. A. J Chem Phys 1999, 110, 4703.
29. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J Chem Phys 1998, 109, 7764.
30. Trasatti, S. Pure Appl Chem 1986, 58, 955.
31. Reiss, H.; Heller, A. J Phys Chem 1985, 89, 4207.
32. Lewis, A.; Bumpus, J. A.; Truhlar, D. G.; Cramer, C. J. J Chem Ed 2004, 81, 596.
33. Tissandier, M. D.; Cowen, K. A.; Feng, W. Y.; Gundlach, E.; Cohen, M. H.; Earhart, A. D.; Coe, J. V.; Turtle, T. R. J Phys Chem A 1998, 102, 7787.
34. Schmidt-am-Busch, M.; Knapp, E. W. Chem Phys Chem 2004, 5, 1513.
35. Galstyan, A. S.; Zaric, S. D.; Knapp, E. W. J Biol Inorg Chem 2005, 10, 343.
36. Schrödinger, L. L. C.Jaguar 5.5. Portland, OR, 1991-2003.
37. Hay, P. J.; Wadt, W. R. J Chem Phys 1985, 82, 299.
38. Xu, X.; Goddard, W. A., III. Proc Natl Acad Sci USA 2004, 101, 2673.
39. Xu, X.; Zhang, Q.; Muller, R. P.; Goddard, W. A., III. J Chem Phys 2005, 112, 014105.
40. Schaftenaar, G.; Noordik, J. H. J Comput-Aided. Mol Design 2000, 14, 123.
41. Cornell, W.; Cieplak, P.; Bayly, C.; Kollman, P. J Am Chem Soc 1993, 115, 9620.
42. Bayly, C.; Cieplak, P.; Cornell, W.; Kollman, P. J Phys Chem 1993, 97, 10269.
43. Lide, D. R., Ed. CRC Handbook of Chemistry and Physics; CRC Press: Boca Raton, Florida, 1992-1993.
44. Bashford, D.; Gerwert, K. J Mol Biol 1992, 224, 473.
45. Bashford, D.Scientific Computing in Object-Oriented Parallel Environments, ISCOPE97, Berlin, 1.997, pp 233-240.
46. Luque, F. J.; Bachs, M.; Alemán, C.; Orozco, M. J Comput Chem 1996, 17, 806.
47. Bondi, A. J Phys Chem 1964, 68, 441,
48. Albela, B.; Carina, R.; Policar, C.; Poussereau, S.; Cano, J.; Gilhem, J.; Tchertanov, L.; Blondín, G.; Delroisse, M,; Girard, J.-J. Inorg Chem 2005, 44, 6959.
49. Arulsamy, N.; Glerup, J.; Hodgson, D. J. Inorg Chem 1994, 33, 3043.
50. Bernhardt, P.; Sargeson, A. M. Inorg Chem 1987, 26, 4122.
51. Bernhardt, P. V.; Lawrance, G. A.; Hambley, T. W. J Chem Soc Dalton Trans 1989, 6, 1059.
52. Bose, K.; Huang, J.; Haggerty, B. S.; Rheingold, A. L.; Salm, R. J.; Walters, M. A. Inorg Chem 1997, 36, 4596.
53. Brown, S. J.; Olmstead, M. M.; Mascharak, P. K. Inorg Chem. 1990, 29, 3229.
54. Carina, R. F.; Verzcgnassi, L.; Bernardinelli, G.; Williams, A. F. Chem Commun 1998, 24, 2681.
55. Jackson, H. L.; Shoner, S. C.; Rittenberg, D.; Cowen, J. A.; Lovell, S.; Barnhart, D.; Kovacs, J. A. Inorg Chem 2001, 40, 1646.
56. Maelia, L. E.; Millar, M.; Koch, S. A. Inorg Chem 1992, 31, 4594.
57. Marlin, D. S.; Olmstead, M. M.; Mascharak, P. K. Eur J Inorg Chem 2002, 4, 859.
58. Noveron, J. C.; Olmstead, M. M.; Mascharak, P. K. Inorg Chem 1998, 37, 1138.
59. Roelfes, G.; Lubben, M.; Chen, K.; Ho, R. Y. N.; Meetsma, A.; Genseberger, S.; Hermant, R. M.; Hage, R.; Mandal, S. K.; Young, V. G. J.; Zang, Y.; Kooijman, H.; Spek, A. L.; Que, L. J.; Feringa, B. L. Inorg Chem 1999, 38, 1929.
60. Roelfes, G.; Vrajmasu, V.; Chen, K.; Ho, R. Y. N.; Rohde, J.-U.; Zondervan, C.; la Crois, R. M.; Schudde, E. P.; Lutz, M.; Spek, A. L.; Hage, R.; Feringa, B. L.; Münck, E.; Que, L. J. Inorg Chem 2003, 42, 2639.
61. Rowland, J. M.; Olmstead, M.; Mascharak, P. K. Inorg Chem 2001, 40, 2810.
62. Tao, X.; Stephan, D. W.; Mascharak, P. K. Inorg Chem 1987, 26, 754.
63. Triller, M. U.; Hsieh, W.-Y.; Pecoraro, V. L.; Rompel, A.; Krebs, B. Inorg Chem 2002, 41, 5544.
64. Werth, M. T.; Kurtz, D. M. J.; Howes, B. D.; Huynh, B. H. Inorg Chem 1989, 28, 1357.
65. Wieghardt, K.; Schmidt, W.; Herrmann, W.; Küppers, H. -J. Inorg Chem 1983, 22, 2953.
66. Wieghardt, K.; Schoffmann, E.; Nuber, B.; Weiss, J. Inorg Chem 1986, 25, 4877.
67. Lane, R. W.; Ibers, J. A.; Frankel, R. B.; Papaefthymiou, G. C.; Holm, R. H. J Am Chem Soc 1977, 99, 84.
68. Irving, H.; Mellor, D. H. J Chem Soc 1962, 5222.
69. Martin, L. L.; Martin, R. L.; Sargeson, A. M. Polyhedron 1994, 13, 1969.
70. Noveron, J. C.; Herradora, R.; Olmstead, M. M.; Mascharak, P. K. Inorg Chim Acta 1999, 285, 269.
71. Cramer, S. P.; deGroot, F. M. F.; Ma, Y.; Chen, C. T.; Sette, F.; Kipke, C. A.; Eichhorn, D. M.; Chan, M. K.; Armstrong, W. H.; Libby, E.; Christou, G.; Brooker, S.; McKee, V.; Mullins, O. C.; Fuggle, J. C. J Am Chem Soc 1991, 113, 7937.
72. Turner, J. W.; Schultz, F. A. Inorg Chem 1999, 38, 358.
73. Origin 7.5, OriginLab Corporation, Northampton, MA 01060 USA, 1991-2006.