Theoretical characterization of end-on and side-on peroxide coordination in ligated Cu 2O 2 models

Journal of Physical Chemistry A

Volumn 110, Issue 40, 2006, Pages 11557-11568

  Cramer, Christopher J ^a   Kinal, Armagan ^b   Włoch, Marta ^b   Piecuch, Piotr ^b   Gagliardi, Laura ^c  

^a UNIVERSITY OF MINNESOTA   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

^c UNIVERSITY OF GENEVA   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

COUPLED CLUSTER METHODS; MULTICONFIGURATIONAL PROTOCOLS; RELATIVE ENERGETICS;

AMMONIA; ISOMERS; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION;

COPPER COMPOUNDS;

COPPER; CUPRIC OXIDE; DIHYDROGEN TRIOXIDE; DIVALENT CATION; OXIDE; PEROXIDE; QUATERNARY AMMONIUM DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ISOMERISM;

CATIONS, DIVALENT; COPPER; ISOMERISM; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXIDES; PEROXIDES; QUATERNARY AMMONIUM COMPOUNDS;

EID: 33750391653     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp064232h     Document Type: Article

References (100)

1. Solomon, E. I.; Baldwin, M. J.; Lowery, M. D. Chem. Rev. 1992, 92, 521.
2. Kitajima, N.; Moro-oka, Y. Chem. Rev. 1994, 94, 737.
3. Fox, S.; Karlin, K. D. In Active Oxygen in Biochemistry; Valentine, J. S., Foote, C. S., Greenberg, A., Liebman, J. F., Eds.; Blackie Academic & Professional, Chapman & Hall: Glasgow, Scotland, 1995; p 188.
4. Kaim, W.; Rall, J. Angew. Chem., Int. Ed. Engl. 1996, 35, 43.
5. Klinman, J. P. Chem. Rev. 1996, 96, 2541.
6. Solomon, E. I.; Sundaram, U. M.; Machonkin, T. E. Chem. Rev. 1996, 96, 2563.
7. Solomon, E. I.; Chen, P.; Metz, M.; Lee, S.-K.; Palmer, A. E. Angew. Chem., Int. Ed. 2001, 40, 4570.
8. Gamez, P.; Koval, I. A.; Reedijk, J. Dalton Trans. 2004, 4079.
9. Decker, H.; Dillinger, R.; Tuczek, F. Angew. Chem., Int. Ed. 2000, 39, 1591.
10. Solomon, E. I.; Tuczek, F.; Root, D. E.: Brown, C. A. Chem. Rev. 1994, 94, 827.
11. Tolman, W. B. Acc. Chem. Res. 1997, 30, 227.
12. Mirica, L. M.; Ottenwaelder, X.; Stack, T. D. P. Chem. Rev. 2004, 104, 1013.
13. Lewis, E. A.; Tolman, W. B. Chem. Rev. 2004, 104, 1047.
14. Cole, A. P.; Mahadevan, V.; Mirica, L. M.; Ottenwaelder, X.; Stack, T. D. P. Inorg. Chem. 2005, 44, 7345.
15. Shearer, J.; Zhang, C. X.; Zakharov, L. N.; Rheingold, A. L.; Karlin, K. D. J. Am. Chem. Soc. 2005, 127, 5469.
16. Hatcher, L. Q.; Vance, M. A.; Sarjeant, A. A. N.; Solomon, E. I.; Karlin, K. D. Inorg. Chem. 2006, 45, 3004.
17. Tolman, W. B. J. Biol. Inorg. Chem. 2006, 11, 261.
18. Hatcher, L. Q.; Karlin, K. D. In Advances In Inorganic Chemistry; van Eldik, R., Reedijk, J., Eds.; Academic Press: New York, 2006; Vol. 58, p 131.
19. Stack, T. D. P. Dalton Trans. 2003, 1881.
20. Jacobson, R. R.; Tyeklar, Z.; Farooq, A.; Karlin, K. D.; Liu, S.; Zubieta, J. J. Am. Chem. Soc. 1988, 110, 3690.
21. Henson, M. J.; Vance, M. A.; Zhang, C. X.; Liang, H. C.; Karlin, K. D.; Solomon, E. I. J. Am. Chem. Soc. 2003, 125, 5186.
22. Yamaguchi, S.; Wada, A.; Funahashi, Y.; Nagatomo, S.; Kitagawa, T.; Jitsukawa, K.; Masuda, H. Eur. J. Inorg. Chem. 2003, 4378.
23. Weitzer, M.; Schindler, S.; Brehm, G.; Schneider, S.; Hormann, E.; Jung, B.; Kaderli, S.; Zuberbuhler, A. D. Inorg. Chem. 2003, 42, 1800.
24. Hatcher, L. Q.; Karlin, K. D. J. Biol. Inorg. Chem. 2004, 9, 669.
25. Minami, K.; Mizuta, M.; Suzuki, M.; Aizawa, T.; Arai, K. Phys. Chem. Chem. Phys. 2006, 8, 2257.
26. Mizuno, M.; Hayashi, H.; Fujinami, S.; Furutachi, H.; Nagatomo, S.; Otake, S.; Uozumi, K.; Suzuki, M.; Kitagawa, T. Inorg. Chem. 2003, 42, 8534.
27. Jung, B.; Karlin, K. D.; Zuberbuhler, A. D. J. Am. Chem. Soc. 1996, 118, 3763.
28. Cramer, C. J.; Wloch, M.; Piecuch, P.; Puzzarini, C.; Gagliardi, L. J. Phys. Chem. A 2006, 110, 1991.
29. Cahoy, J.; Holland, P. L.; Tolman, W. B. Inorg. Chem. 1999, 38, 2161.
30. Holland, P. L.; Tolman, W. B. Coord. Chem. Rev. 1999, 192, 855.
31. Pidcock, E.; DeBeer, S.; Obias, H. V.; Hedman, B.; Hodgson, K. O.; Karlin, K. D.; Solomon, E. I. J. Am. Chem. Soc. 1999, 121, 1870.
32. Liang, H.-C.; Zhang, C. X.; Henson, M. J.; Sommer, R. D.; Hatwell, K. R.; Kaderli, S.; Zuberbuhler, A. D.; Rheingold, A. L.; Solomon, E. I.; Karlin, K. D. J. Am. Chem. Soc. 2002, 124, 4170.
33. Que, L.; Tolman, W. B. Angew. Chem., Int. Ed. 2002, 41, 1114.
34. Liang, H. C.; Henson, M. J.; Hatcher, L. Q.; Vance, M. A.; Zhang, C. X.; Lahti, D.; Kaderli, S.; Sommer, R. D.; Rheingold, A. L.; Zuberbuhler, A. D.; Solomon, E. I.; Karlin, K. D. Inorg. Chem. 2004, 43, 4115.
35. Dolg, M.; Wedig, U.; Stoll, H.; Preuss, H. J. Chem. Phys. 1987, 86, 866.
36. Pierloot, K.; Dumez, B.; Widmark, P.-O.; Roos, B. O. Theor. Chim. Acta 1995, 90, 87.
37. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
38. Easton, R. E.; Giesen, D. J.; Welch, A.; Cramer, C. J.; Truhlar, D. G. Theor. Chim. Acta 1996, 93, 281.
39. Roos, B. O.; Lindh, R.; Malmqvist, P. A.; Veryazov, V.; Widmark, P. O. y. Phys. Chem. A 2005, 109, 6575.
40. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
41. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
42. Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Eschrig, H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
43. Perdew, J.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
44. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
45. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
46. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
47. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phvs. Chem. 1994, 98, 11623.
48. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
49. Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. J. Chem. Phys. 2003, 119, 12129.
50. Cramer, C. J. Essentials of Computational Chemistry: Theories and Models, 2nd ed.; John Wiley & Sons: Chichester, U.K., 2004.
51. Ziegler, T.; Rauk, A.; Baerends, E. J. Theor. Chim. Acta 1977, 43, 261.
52. Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem. Phys. Lett. 1988, 149, 537.
53. Lim, M. H.; Worthington, S. E.; Dulles, F. J.; Cramer, C. J. In Chemical Applications of Density Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; American Chemical Society: Washington, DC, 1996; Vol. 629, p 402.
54. Isobe, H.; Takano, Y.; Kitagawa, Y.; Kawakami, T.; Yamanaka, S.; Yamaguchi, K.; Houk, K. N. Mol. Phys. 2002, 100, 717.
55. Gräfenstein, J.; Cremer, D. Mol. Phys. 2001, 99, 981.
56. Číček, J. J. Chem. Phys. 1966, 45, 4256.
57. Číček, J. Adv. Chem. Phys. 1969, 14, 35.
58. Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910.
59. Scuseria, G. E.; Scheiner, A. C.; Lee, T. J.; Rice, J. E.; Schaefer, H. F. J. Chem. Phys. 1987, 86, 2881.
60. Piecuch, P.; Paldus, J. Int. J. Quantum Chem. 1989, 36, 429.
61. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
62. Kowalski, K.; Piecuch, P. J. Chem. Phys. 2000, 113, 5644.
63. Kowalski, K.; Piecuch, P. J. Chem. Phys. 2000, 113, 18.
64. Piecuch, P.; Kowalski, K. In Computational Chemistry: Reviews of Current Trends; Leszczyñski, J., Ed.; World Scientific: Singapore, 2000; Vol. 5, p 1.
65. Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; McGuire, M. J. Int. Rev. Phys. Chem. 2002, 21, 527.
66. Piecuch, P.; Pimienta, I. S. O.; Fan, P.-D.; Kowalski, K. In Progress in Theoretical Chemistry and Physics; Maruani, J., Lefebvre, R., Brändas, E., Eds.; Kluwer: Dordrecht, The Netherlands, 2003; Vol. 12, p 119.
67. Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; Fan, P.-D.; Lodriguito, M.; McGuire, M. J.; Kucharski, S. A.; Kuœ, T.; Musial, M. Theor. Chem. Acc. 2004, 112, 349.
68. Kowalski, K.; Piecuch, P. Chem. Phys. Lett. 2001, 344, 165.
69. Piecuch, P.; Kucharski, S. A.;
70. McGuire, M. J.; Kowalski, K.; Piecuch, P. J. Chem. Phys. 2002, 117, 3617.
71. McGuire, M. J.; Piecuch, P.; Kowalski, K.; Kucharski, S. A.; Musiaš, M. J. Phys. Chem. A 2004, 108, 8878.
72. Kowalski, K.; Piecuch, P. J. Chem. Phys. 2005, 122, 074107.
73. Piecuch, P.; Kowalski, K.; Pimienta, I. S. O.; Kucharski, S. A. In Low-Lying Potential Energy Surfaces; Hoffmann, M. R., Dyall, K. G., Eds.; American Chemical Society: Washington, DC, 2002; Vol. 828, p 31.
74. Özkan, I.; Kinal, A.; Balci, M. J. Phys. Chem. A 2004, 108, 507.
75. McGuire, M. J.; Piecuch, P. J. Am. Chem. Soc. 2005, 127, 2608.
76. Kinal, A.; Piecuch, P. J. Phys. Chem. A 2006, 110, 367.
77. Włoch, M.; Lodriguito, M. D.; Piecuch, P.; Gour, J. R. Mol. Phys. 2006, 104, 2149.
78. Piecuch, P.; Włoch, M. J. Chem. Phys. 2005, 123, 224105.
79. Piecuch, P.; Włoch, M.; Gour, J. R.; Kinal, A. Chem. Phys. Lett. 2005, 418, 463.
80. Hirata, S.; Fan, P.-D.; Auer, A. A.; Nooijen, M.; Piecuch, P. J. Chem. Phys. 2004, 121, 12197.
81. Piecuch, P.; Włoch, M.; Varandas, A. J. C. In Progress in Theoretical Chemistry and Physics; Lahmar, S., Maruani, J., Wilson, S., Delgado-Barrio, G., Eds.; Springer: Berlin, 2007; Vol. 16.
82. Roos, B. O. In Ab Initio Methods in Quantum Chemistry; Lawley, K. P., Ed.; Wiley: New York, 1987; Vol. 2, p 399.
83. Andersson, K.; Malmqvist, P.-Å.; Roos, B. O.; Sadlej, A. J.; Wolinski, K. J. Phys. Chem. 1990, 94, 5483.
84. Finley, J.; Malmqvist, P.-Å.; Roos, B. O.; Serrano-Andres, L. Chem. Phys. Lett. 1998, 288, 299.
85. Roos, B. O.; Andersson, K.; Fülscher, M. P.; Serrano-Andrés, L.; Pierloot, K.; Merchán, M.; Molina, V. J. Mol. Struct. (THEOCHEM) 1996, 388, 257.
86. Ghigo, G.; Roos, B. O.; Malmqvist, P.-Å. Chem. Phys. Lett. 2004, 396, 142.
87. Douglas, M.; Kroll, N. M. Ann. Phys. 1974, 82, 89.
88. Hess, B. A. Phys. Rev. A 1986, 33, 3742.
89. Persson, B. J.; Roos, B. O.; Pierloot, K. J. Chem. Phys. 1994, 101, 6810.
90. Gagliardi, L.; Roos, B. O. Inorg. Chem. 2003, 42, 1599.
91. Ghosh, A.; Taylor, P. R. Curr. Opin. Chem. Biol. 2003, 7, 113.
92. Flock, M.; Pierloot, K. J. Phys. Chem. A 1999, 103, 95.
93. Siegbahn, P. E. M. Q. Rev. Biophys. 2003, 36, 91.
94. Lind, T.; Siegbahn, P. E. M.; Crabtree, R. H. J. Phys. Chem. B 1999, 103, 1193.
95. Siegbahn, P. E. M. J. Biol. Inorg. Chem. 2003, 8, 577.
96. Siegbahn, P. E. M. J. Biol. Inorg. Chem. 2003, 8, 567.
97. Siegbahn, P. E. M.; Wirstam, M. J. Am. Chem. Soc. 2001, 123, 11819.
98. Mirica, L. M.; Vance, M.; Rudd, D. J.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.; Stack, T. D. P. Science 2005, 308, 1890.
99. Kowalski, K.; Piecuch, P. J. Chem. Phys. 2004, 120, 1715.
100. Metz, M.; Solomon, E. I. J. Am. Chem. Soc. 2001, 123, 4938.