DFT studies on reactions of transition metal complexes with O2

Organometallics

Volumn 28, Issue 15, 2009, Pages 4443-4451

  Yu, Haizhu ^a,b   Fu, Yao ^a   Guo, Qingxiang ^a   Lin, Zhenyang ^b  

^a UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

^b HONG KONG UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Hong Kong)

Author keywords

[No Author keywords available]

Indexed keywords

DFT CALCULATION; DFT STUDY; ENERGY SURFACE; INTERSYSTEM; METAL CENTERS; METAL PEROXIDES; OXYGEN ATOM;

LIGANDS; OXYGEN; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

METAL COMPLEXES;

EID: 68149148840     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om9002957     Document Type: Article

References (89)

1. For example: (a) Punniyamurthy, T.; Velusamy, S.; Iqbal, J. Chem. Rev. 2005, 105, 2329.
2. (b) De La Lande, A.; Gérard, H.; Parisei, O. Int. J. Quantum Chem. 2008, 108, 1898.
3. (c) Klinman, J. P. J. Biol. Chem. 2006, 281, 3013.
4. (d) Chen, P.; Solomon, E. I. J. Am. Chem. Soc. 2004, 126, 4991.
5. (e) de la Lande, A.; Parisel, O.; Gérard, H.; Moliner, V; Reinaud, O. Chem. Eur. J. 2008, 14,6465.
6. (f) Stahl, S. S. Angew. Chem., Int. Ed. 2004, 43, 3400.
7. (g) El-Sayed, M. A.; Salam, A. H. A.; Abo-El-Dahab, H. A.; Refaat, H. M.; El-Dissouky, A. J. Coord. Chem. 2009, 62, 1015.
8. (h) Collman, J. P. Ace. Chem. Res. 1968, 1, 136.
9. (i) Sawyer, D. T.; Sobkowiak, A.; Matsushita, T. Ace. Chem. Res. 1996, 29, 409.
10. (j) Gallo, E.; Solari, E.; Re, N.; Floriani, C.; Chiesi-Villa, A.; Rizzoli, C. Angew. Chem., Int. Ed. Engl. 1996, 35, 1981.
11. For example: (a) Jones, R. D.; Summerville, D. A.; Basolo, F. Chem. Rev. 1979, 79, 139.
12. (b) Korendovyoh, I. V; Kryatov, S. V; RybakAkimova, E. V. Ace. Chem. Res. 2007, 40, 510.
13. (c) Costas, M.; Mehn, M. P.; Jensen, M. P.; Que, L. Chem. Rev. 2004, 104, 939.
14. (d) Pecoraro, V. L.; Baldwin, M. J.; Gelasco, A. Chem. Rev. 1994, 94, 807.
15. (e) Busch, D. H.; Alcock, N. W. Chem. Rev. 1994, 94, 585.
16. (f) Lanci, M. P.; Roth, J. P. J. Am. Chem. Soc. 2006, 128, 16006.
17. (g) El-Sayed, M. A.; Kassem, T. S.; AboEldahab, H. A.; El-Kholy, A. E. Inorg. Chim. Acta 2005, 358, 22.
18. (h) Bol, J. E.; Driessen, W. L.; Ho, R. Y. N.; Maase, B.; Que, L.; Reedijk, J. Angew. Chem., Int. Ed. Engl. 1997, 36, 998.
19. (i) Schröder, D.; Fiedler, A.; Herrmann, W. A.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 2517.
20. (j) Chufán, E. E.; Puiu, S. C.; Karlin, K. D. Acc. Chem. Res. 2007, 40, 563.
21. (k) Lewis, E. A.; Tolman, W. B. Chem. Rev. 2004, 104, 1047.
22. (l) Suzuki, M. Acc. Chem. Res. 2007, 40, 609.
23. For example: (a) Shen, J. Y.; Stevens, E. D.; Nolan, S. P. Organometallies 1998, 17, 3875.
24. (b) Ibers, J. A.; Laplaca, S. J. Science 1964, 145, 920.
25. (c) Williams, D. B.; Kaminsky, W.; Mayer, J. M.; Goldberg, K. I. Chem. Commun. 2008, 4195.
26. (d) Esteruelas, M. A.; Sola, E.; Oro, L. A.; Meyer, U.; Werner, H. Angew. Chem., Int. Ed. Engl. 1988, 27, 1563.
27. (e) Kirchner, K.; Mauthner, K.; Mereiter, K.; Schmid, R. J. Chem. Soc., Chem. Commun. 1993, 892.
28. (f) Hikichi, S.; Akita, M.; Moro-oka, Y. Coord. Chem. Rev. 2000, 198, 61.
29. (g) Lindner, E.; Haustein, M.; Fawzi, R.; Steimann, M.; Wegner, P. Organometallies 1994, 13, 5021.
30. (h) Shen, J. Y; Stevens, E. D.; Nolan, S. P. Organometallies 1998, 17, 3875.
31. (a) Harvey, J. N.; Aschi, M.; Schwarz, H.; Koch, W. Theor. Chem. Ace. 1998, 99, 95.
32. (b) Harvey, J. N.; Aschi, M. Phys. Chem. Chem. Phys. 1999, 1, 5555.
33. (a) Popp, B. V.; Wendlandt, J. E.; Landis, C. R.; Stahl, S. S. Angew. Chem., Int. Ed. 2007, 46, 601.
34. (b) Landis, C. R.; Morales, C. M.; Stahl, S. S. J. Am. Chem. Soc. 2004, 126, 16302.
35. (c) Mukherjee, A.; Smirnov, V. V; Lanci, M. P.; Brown, D. E.; Shepard, E. M.; Dooley, D. M.; Roth, J. P J. Am. Chem. Soc. 2008, 130, 9459.
36. (d) Lanci, M. P.; Smirnov, V. V; Cramer, C. J.; Gauchenova, E. V; Sundermeyer, J.; Roth, J. P J. Am. Chem. Soc. 2007, 129, 14697.
37. (e) Aboelella, N. W; Kryatov, S. V; Gherman, B. F.; Brennessel, W W; Young, V. G.; Sarangi, R.; Rybak-Akimova, E. V; Hodgson, K. O.; Hedman, B.; Solomon, E. I.; Cramer, C. J.; Tolman, W. B. J. Am. Chem. Soc. 2004, 126, 16896.
38. (a) Chowdhury, S.; Rivalta, I.; Russo, N.; Sicilia, E. J. Chem. Theor. Comp. 2008, 4, 1283.
39. (b) (c) Chowdhury, S.; Rivalta, I.; Russo, N.; Sicilia, E. Chem. Phys. Lett. 2008, 456, 41.
40. (d) Gligorich, K. M.; Sigman, M. S. Angew. Chem., Int. Ed. 2006, 45, 6612.
41. (e)Nielsen, R. J.; Goddard, W. A. J. Am. Chem. Soc. 2006, 128, 9651.
42. (g) Keith, J. M.; Goddard, W A.; Oxgaard, J. J. Am. Chem. Soc. 2007, 129, 10361.
43. (h) Chowdhury, S.; Rivalta, I.; Russo, N.; Sicilia, E. Chem. Phys. Lett. 2007, 443,183.
44. (i) Popp, B. V; Stahl, S. S. J. Am. Chem. Soc. 2007, 129, 4410.
45. (j) Chowdhury, S.; Rivalta, I.; Russo,N.; Sicilia,E. Chem. Phys. Lett. 2007, 443,183.
46. (k)Keith, J. M.; Muller, R. P.; Kemp, R. A.; Goldberg, K. I.; Goddard, W. A.; Oxgaard, J. Inorg. Chem. 2006, 45,9631.
47. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
48. (b) Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1989, 157, 200.
49. (c) Lee, C.; Yang, W.; Parr, G. Phys. Rev. B 1988, 37, 785.
50. (d) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F. J. Phys. Chem. 1994, 98, 11623.
51. (a) Fukui, K. J. Phys. Chem. 1970, 74, 4161.
52. (b) Fukui, K. Ace. Chem. Res. 1981, 14, 363.
53. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
54. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 299.
55. Ehlers, A. W.; Bohme, M.; Dapprich, S.; Gobbi, A.; Hollwarth, A.; Jonas, V.; Kohler, K. F.; Stegmman, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111.
56. (a) Yamaguchi, K.; Jensen, F.; Dorigo, A.; Houk, K. N. Chem. Phys. Lett. 1988, 149, 537.
57. (b) Yamanaka, S.; Kawakami, T.; Nagao, H.; Yamaguchi, K. Chem. Phys. Lett. 1994, 231, 25.
58. (c) 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.
59. (d) Isobe, H.; Takano, Y; Kitagawa, Y; Kawakami, T.; Yamanaka, S.; Yamaguchi, K.; Houk, K. N. Mol. Phys. 2002, 100, 717.
60. Okabe, H. Photochemistry of Small Molecules; John Wiley & Sons: New York, 1978.
61. Frisch, M. J. et al. Gaussian 03, revision B05; Gaussian, Inc.: Pittsburgh, PA, 2003.
62. (a) Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Ace. 2001, 107,48.
63. (b) Poli, R.; Harvey, J. N. Chem. Soc. Rev. 2003, 32, 1.
64. (c) Harvey, J. N.; Aschi, M. Faraday Discuss. 2003, 124, 129.
65. (d) Cohen, R.; Weitz, E.; Martin, J. M. L.; Ratner, M. A. Organometallics 2004, 23, 2315.
66. (e) Estephane, J.; Groppo, E.; Vitillo, J. G.; Damin, A.; Lamberti, C.; Bordiga, S.; Zecchina, A. Phys. Chem. Chem. Phys. 2009, 11, 2218.
67. (a) McGinnety, J. A.; Doedens, R. J.; Ibers, J. A. Science 1967, 155, 709.
68. (b) Vaska, L.; Chen, L. S.; Senoff, C. V. Science 1971, 174, 587.
69. (c) Weininger, M. S.; Taylor, I. F.; Amma, E. L. J. Chem. Soc. D., Chem. Commun. 1971, 1172.
70. (d) Weininger, M. S.; Griffith, E. A. H.; Sears, C. T.; Amma, E. L. Inorg. Chim. Acta 1982, 60, 67.
71. (e) Lanci, M. P.; Brinkley, D. W; Stone, K. L.; Smirnov, V. V.; Roth, J. P. Angew. Chem., Int. Ed. 2005, 44, 7273.
72. (f) Vaska,L. Acc. Chem. Res. 1968, 1, 335.
73. (g) Vaska,L. Science 1963, 140, 809.
74. Mcginnety, J. A.; Payne, N. C.; Ibers, J. A. J. Am. Chem. Soc. 1969, 91, 6301.
75. (a) Laing, K. R.; Roper, W. R. J. Chem. Soc., Chem. Commun. 1968, 1568.
76. (b) Christian, D. F; Roper, W R. J. Chem. Soc., Chem. Commun. 1971, 1271.
77. (a) Hiraki, K.; Kira, S.; Kawano, H. Bull. Chem. Soc. Jpn. 1997, 70, 1583.
78. (b) Ogasawara, M.; Macgregor, S. A.; Streib, W E.; Folting, K.; Eisenstein, O.; Caulton, K. G. J. Am. Chem. Soc. 1996, 118, 10189.
79. (c) Cavit, B. E.; Grundy, K. R.; Roper, W R. J. Chem. Soc., Chem. Commun. 1972, 60.
80. Terry, N. W.; Amma, E. L.; Vaska, L. J. Am. Chem. Soc. 1972, 94, 653.
81. (a) Vigalok, A.; Shimon, L. J. W.; Milstein, D. Chem. Commun. 1996, 1673.
82. (b) Bartucz, T. Y; Golombek, A.; Lough, A. J.; Maltby, P. A.; Morris, R. H.; Ramachandran, R.; Schlaf, M. Inorg. Chem. 1998, 37, 1555.
83. (c) Mezzetti, A.;Zangrando, E.; DelZotto, A.; Rigo, P. J. Chem. Soc., Chem. Commun. 1994, 1597.
84. Matthes, J.; Gründemann, S.; Toner, A.; Guari, Y.; Donnadieu, B.; Spandl, J.; Sabo-Etienne, S.; Clot, E.; Limbach, H. H.; Chaudret, B. Organometallics 2004, 23, 1424.
85. (a) Palacios, M. D.; Puerta, M. C.; Valerga, P.; Lledos,A.;Veilly, E. Inorg. Chem. 2007, 46, 6958.
86. (b) Jia, G. C.; Ng, W. S.; Chu, H. S.; Wong, W T.; Yu, N. T.; Williams, I. D. Organometallics 1999, 18, 3597.
87. (c) De Ios Ríos, I.; Tenorio, M. J.; Padilla, J.; Puerta, M. C.; Valerga, P J. Chem. Soc, Dalton Trans. 1996, 377.
88. Reed, A.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
89. Wiberg, K. B. Tetrahedron 1968, 24, 1083.