Thermal activation of N-H bonds by transition-metal oxide cations: Does a hierarchy exist in the first row?

Chemistry - A European Journal

Volumn 17, Issue 14, 2011, Pages 3886-3892

  Kretschmer, Robert ^a   Zhang, Xinhao ^a   Schlangen, Maria ^a   Schwarz, Helmut ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

bond activation; computational chemistry; ligand effects; metal complexes; periodic trends

Indexed keywords

ATOM ABSTRACTION; ATOM TRANSFER; BOND ACTIVATION; COMPUTATIONAL ANALYSIS; GASPHASE; H-BONDS; LIGAND EFFECTS; PERIODIC TRENDS; PRIMARY REACTION; REACTION MECHANISM; THERMAL ACTIVATION; THERMAL REACTIONS; TRANSITION-METAL OXIDES;

ABSTRACTING; ATOMS; BIOACTIVITY; CHEMICAL BONDS; COMPUTATIONAL METHODS; DEHYDRATION; DEWATERING; HYDROGEN; IONIZATION OF GASES; LIGANDS; MANGANESE; MANGANESE OXIDE; METAL COMPLEXES; METALS; OXYGEN; POSITIVE IONS; REACTION KINETICS; SCANDIUM; SCANDIUM COMPOUNDS; VANADIUM; ZINC;

COMPUTATIONAL CHEMISTRY;

EID: 79952830335     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201003620     Document Type: Article

References (104)

1. J. Haggin, Chem. Eng. News 1993, 71, 23-27
2. P. Müller, C. Fruit, Chem. Rev. 2003, 103, 2905-2919
3. T. Braun, Angew. Chem. 2005, 117, 5138-5140
4. Angew. Chem. Int. Ed. 2005, 44, 5012-5014
5. J. Zhao, A. S. Goldman, J. F. Hartwig, Science 2005, 307, 1080-1082
6. A. R. Dick, M. S. Sanford, Tetrahedron 2006, 62, 2439-2463
7. F. Collet, R. H. Dodd, P. Dauban, Chem. Commun. 2009, 5061-5074
8. J. I. van der Vlugt, Chem. Soc. Rev. 2010, 39, 2302-2322
9. J. L. Klinkenberg, J. F. Hartwig, Angew. Chem. 2011, 123, 88-98
10. Angew. Chem. Int. Ed. 2011, 50, 86-95.
11. K. Eller, H. Schwarz, Chem. Rev. 1991, 91, 1121-1177
12. H. Schwarz, Angew. Chem., DOI:; Angew. Chem. Int. Ed. DOI:.
13. D. Schröder, H. Schwarz, Angew. Chem. 1990, 102, 1468-1469
14. Angew. Chem. Int. Ed. Engl. 1990, 29, 1433-1434
15. D. Schröder, A. Fiedler, J. Hrušák, H. Schwarz, J. Am. Chem. Soc. 1992, 114, 1215-1222
16. M. F. Ryan, A. Fiedler, D. Schröder, H. Schwarz, Organometallics 1994, 13, 4072-4081
17. M. F. Ryan, A. Fiedler, D. Schröder, H. Schwarz, J. Am. Chem. Soc. 1995, 117, 2033-2040
18. A. BozoviÄ, S. Feil, G. K. Koyanagi, A. A. Viggiano, X. H. Zhang, M. Schlangen, H. Schwarz, D. K. Bohme, Chem. Eur. J. 2010, 16, 11605-11610.
19. A. BozoviÄ, D. K. Bohme, Phys. Chem. Chem. Phys. 2009, 11, 5940-5951
20. M. Ončák, Y. L. Cao, R. F. Hockendorf, M. K. Beyer, R. Zahradník, H. Schwarz, Chem. Eur. J. 2009, 15, 8465-8474
21. G. K. Koyanagi, P. Cheng, D. K. Bohme, J. Phys. Chem. A 2010, 114, 241-246
22. G. K. Koyanagi, V. Kapishon, D. K. Bohme, X. Zhang, H. Schwarz, Eur. J. Inorg. Chem. 2010, 1516-1521.
23. R. H. Holm, Chem. Rev. 1987, 87, 1401-1449
24. A. E. Shilov, G. B. Shul′pin, Chem. Rev. 1997, 97, 2879-2932
25. C. R. N. Rao, B. Raveau, Transition Metal Oxides, 2 nd ed., Wiley, New York, 1998
26. D. Schröder, H. Schwarz, Proc. Natl. Acad. Sci. USA 2008, 105, 18114-18119
27. M. Schlangen, H. Schwarz, Dalton Trans. 2009, 10155-10165
28. J. Roithová, D. Schröder, Chem. Rev. 2010, 110, 1170-1211.
29. M. M. Kappes, R. H. Staley, J. Phys. Chem. 1981, 85, 942-944
30. M. M. Kappes, R. H. Staley, J. Am. Chem. Soc. 1981, 103, 1286-1287.
31. T. C. Jackson, T. J. Carlin, B. S. Freiser, J. Am. Chem. Soc. 1986, 108, 1120-1126
32. S. W. Buckner, B. S. Freiser, Polyhedron 1988, 7, 1583-1603
33. D. Schröder, H. Schwarz, Angew. Chem. 1995, 107, 2126-2150
34. Angew. Chem. Int. Ed. Engl. 1995, 34, 1973-1995
35. D. Schröder, H. Schwarz, S. Shaik, in Metal-Oxo and Metal-Peroxo Species in Catalytic Oxidations (Ed.:, B. Meunier,), Springer, Berlin, 2000, pp. 91-123
36. K. A. Zemski, D. R. Justes, A. W. Castleman, J. Phys. Chem. B 2002, 106, 6136-6148
37. D. Schröder, M. Engeser, H. Schwarz, J. N. Harvey, ChemPhysChem 2002, 3, 584-591
38. M. Engeser, M. Schlangen, D. Schröder, H. Schwarz, T. Yumura, K. Yoshizawa, Organometallics 2003, 22, 3933-3943
39. H. Schwarz, Int. J. Mass Spectrom. 2004, 237, 75-105
40. K. Koszinowski, M. Schlangen, D. Schröder, H. Schwarz, Eur. J. Inorg. Chem. 2005, 2464-2469
41. S. Feyel, J. Döbler, D. Schröder, J. Sauer, H. Schwarz, Angew. Chem. 2006, 118, 4797-4801
42. Angew. Chem. Int. Ed. 2006, 45, 4681-4685
43. S. Feyel, D. Schröder, X. Rozanska, J. Sauer, H. Schwarz, Angew. Chem. 2006, 118, 4793-4797
44. Angew. Chem. Int. Ed. 2006, 45, 4677-4681.
45. S. W. Buckner, B. S. Freiser, J. Am. Chem. Soc. 1987, 109, 4715-4716
46. S. W. Buckner, J. R. Gord, B. S. Freiser, J. Am. Chem. Soc. 1988, 110, 6606-6612
47. M. Brönstrup, D. Schröder, H. Schwarz, Chem. Eur. J. 1999, 5, 1176-1185
48. S. Hirabayashi, M. Ichihashi, T. Kondow, J. Phys. Chem. A 2010, 114, 13040-13044.
49. D. E. Clemmer, L. S. Sunderlin, P. B. Armentrout, J. Phys. Chem. 1990, 94, 208-217
50. D. E. Clemmer, L. S. Sunderlin, P. B. Armentrout, J. Phys. Chem. 1990, 94, 3008-3015
51. D. E. Clemmer, P. B. Armentrout, J. Phys. Chem. 1991, 95, 3084-3090
52. M. Hendrickx, M. Ceulemans, K. Gong, L. Vanquickenborne, J. Phys. Chem. A 1997, 101, 8540-8546
53. T. Taketsugu, M. S. Gordon, J. Chem. Phys. 1997, 106, 8504-8515
54. Y. Nakao, T. Taketsugu, K. Hirao, J. Chem. Phys. 1999, 110, 10863-10873
55. N. Russo, E. Sicilia, J. Am. Chem. Soc. 2001, 123, 2588-2596
56. E. Sicilia, N. Russo, J. Am. Chem. Soc. 2002, 124, 1471-1480
57. M. d. C. Michelini, N. Russo, E. Sicilia, J. Phys. Chem. A 2002, 106, 8937-8944
58. M. D. Michelini, E. Sicilia, N. Russo, M. E. Alikhani, B. Silvi, J. Phys. Chem. A 2003, 107, 4862-4868
59. M. D. C. Michelini, N. Russo, E. Sicilia, Inorg. Chem. 2004, 43, 4944-4952.
60. S. Chiodo, O. Kondakova, M. D. Michelini, N. Russo, E. Sicilia, Inorg. Chem. 2003, 42, 8773-8782
61. S. Chiodo, O. Kondakova, M. D. Michelini, N. Russo, E. Sicilia, A. Irigoras, J. M. Ugalde, J. Phys. Chem. A 2004, 108, 1069-1081.
62. D. Schröder, S. Shaik, H. Schwarz, Acc. Chem. Res. 2000, 33, 139-145
63. J. N. Harvey, Phys. Chem. Chem. Phys. 2007, 9, 331-343.
64. Y. Shiota, K. Yoshizawa, J. Am. Chem. Soc. 2000, 122, 12317-12326
65. D. Schröder, M. C. Holthausen, H. Schwarz, J. Phys. Chem. B 2004, 108, 14407-14416.
66. S. K. Loh, E. R. Fisher, L. Lian, R. H. Schultz, P. B. Armentrout, J. Phys. Chem. 1989, 93, 3159-3167
67. E. R. Fisher, J. L. Elkind, D. E. Clemmer, R. Georgiadis, S. K. Loh, N. Aristov, L. S. Sunderlin, P. B. Armentrout, J. Chem. Phys. 1990, 93, 2676-2691
68. D. E. Clemmer, J. L. Elkind, N. Aristov, P. B. Armentrout, J. Chem. Phys. 1991, 95, 3387-3393
69. D. E. Clemmer, N. F. Dalleska, P. B. Armentrout, J. Chem. Phys. 1991, 95, 7263-7268
70. N. F. Dalleska, P. B. Armentrout, Int. J. Mass Spectrom. Ion Processes 1994, 134, 203-212
71. M. T. Rodgers, B. Walker, P. B. Armentrout, Int. J. Mass Spectrom. 1999, 182-183, 99-120.
72. J. Berkowitz, G. B. Ellison, D. Gutman, J. Phys. Chem. 1994, 98, 2744-2765.
73. X. Zhang, H. Schwarz, Theor. Chem. Acc. DOI:.
74. M. Brönstrup, D. Schröder, I. Kretzschmar, C. A. Schalley, H. Schwarz, Eur. J. Inorg. Chem. 1998, 1529-1538
75. A. J. Kirby, J. E. Davies, T. A. S. Brandao, P. F. Da Silva, W. R. Rocha, F. Nome, J. Am. Chem. Soc. 2006, 128, 12374-12375.
76. R. E. Kutina, G. L. Goodman, J. Berkowitz, J. Chem. Phys. 1982, 77, 1664-1676.
77. R. L. Kelly, J. Phys. Chem. Ref. Data 1987, 16 (Suppl. 1), 651-1369.
78. D. Schröder, J. Roithová, H. Schwarz, Int. J. Mass Spectrom. 2006, 254, 197-201
79. B. Jagoda-Cwiklik, P. Jungwirth, L. Rulíšek, P. Milko, J. Roithová, J. Lemaire, P. Maitre, J. M. Ortega, D. Schröder, ChemPhysChem 2007, 8, 1629-1639
80. J. Roithová, D. Schröder, Phys. Chem. Chem. Phys. 2007, 9, 731-738.
81. For computational and other details, see Experimental part.
82. D. E. Clemmer, Y. M. Chen, F. A. Khan, P. B. Armentrout, J. Phys. Chem. 1994, 98, 6522-6529
83. D. Schröder, A. Fiedler, M. F. Ryan, H. Schwarz, J. Phys. Chem. 1994, 98, 68-70
84. D. Schröder, H. Schwarz, D. E. Clemmer, Y. Chen, P. B. Armentrout, V. I. Baranov, D. K. Böhme, Int. J. Mass. Spectrom. Ion Processes 1997, 161, 175-191
85. D. Danovich, S. Shaik, J. Am. Chem. Soc. 1997, 119, 1773-1786
86. M. Filatov, S. Shaik, J. Phys. Chem. A 1998, 102, 3835-3846.
87. P. Pyykkö, S. Riedel, M. Patzschke, Chem. Eur. J. 2005, 11, 3511-3520
88. P. Pyykkö, M. Atsumi, Chem. Eur. J. 2009, 15, 186-197
89. P. Pyykkö, M. Atsumi, Chem. Eur. J. 2009, 15, 12770-12779.
90. M. Trachtman, G. D. Markham, J. P. Glusker, P. George, C. W. Bock, Inorg. Chem. 2001, 40, 4230-4241.
91. K. Dehnicke, J. Strahle, Angew. Chem. 1981, 93, 451-464
92. Angew. Chem. Int. Ed. Engl. 1981, 20, 413-426
93. T. R. Cundari, J. Am. Chem. Soc. 1992, 114, 7879-7888.
94. C. Trage, D. Schröder, H. Schwarz, Chem. Eur. J. 2005, 11, 619-627.
95. D. Schröder, H. Schwarz, Can. J. Chem. 2005, 93, 1936-1940.
96. D. Schröder, H. Schwarz, S. Schenk, E. Anders, Angew. Chem. 2003, 115, 5241-5244
97. Angew. Chem. Int. Ed. 2003, 42, 5087-5090
98. C. Trage, M. Diefenbach, D. Schröder, H. Schwarz, Chem. Eur. J. 2006, 12, 2454-2464
99. D. Schröder, M. Engeser, H. Schwarz, E. C. E. Rosenthal, J. Döbler, J. Sauer, Inorg. Chem. 2006, 45, 6235-6245
100. P. Gruene, C. Trage, D. Schröder, H. Schwarz, Eur. J. Inorg. Chem. 2006, 4546-4552.
101. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. Montgomery, J. A., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, N. J. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, Ã. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Revision A.1, Gaussian Inc. Wallingford CT, 2009.
102. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789
103. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
104. F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297-3305.