Nature of bonding in group 13 dimetallenes: A delicate balance between singlet diradical character and closed shell interactions

Inorganic Chemistry

Volumn 49, Issue 23, 2010, Pages 10992-11000

  Moilanen, Jani ^a   Power, Philip P ^b   Tuononen, Heikki M ^a  

^a UNIVERSITY OF JYVÄSKYLÄ   (Finland)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 78650234367     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic101487g     Document Type: Article

References (111)

1. Davidson, P. J. and Lappert, M. F. Chem. Commun. 1973, 317
2. Goldberg, D. E., Harris, D. H., Lappert, M. F., and Thomas, K. M. Chem Commun. 1976, 261
3. West, R., Fink, M. J., and Michl, J. Science 1981, 214, 1343
4. Yoshfuji, M., Shima, I., Inamoto, N., Hirotsu, K., and Higuchi, T. J. Am. Chem. Soc. 1981, 103, 4587
5. Kutzelnigg, W. Angew. Chem., Int. Ed. Engl. 1984, 23, 272
6. Power, P. P. Chem. Rev. 1999, 99, 3463
7. Power, P. P. Chem. Commun. 2003, 2091
8. Weidenbruch, M. Angew. Chem., Int. Ed. 2003, 42, 2222
9. Weidenbruch, M. Angew. Chem., Int. Ed. 2005, 44, 514
10. Rivard, E. and Power, P. P. Inorg. Chem. 2007, 46, 10047
11. Sasamori, T. and Tokitoh, N. Dalton Trans. 2008, 1395
12. Wang, Y. and Robinson, G. H. Chem. Commun. 2009, 5201
13. Klusik, H. and Berndt, A. Angew. Chem., Int. Ed. Engl. 1981, 20, 870
14. Berndt, A., Klusik, H., and Fichtner, W. J. Organomet. Chem. 1981, 222, C25
15. Moezzi, A., Olmstead, M. M., and Power, P. P. J. Am. Chem. Soc. 1992, 14, 2715
16. Grigsly, W. J. and Power, P. P. Chem. Commun. 1996, 2235
17. Pluta, C., Pörschke, K.-R., Krüger, C., and Hildenbrand, K. Angew. Chem., Int. Ed. Engl. 1993, 32, 388
18. Uhl, W., Vester, A., Kaim, W., and Poppe, J. J. Organomet. Chem. 1993, 454, 9
19. He, X., Bartlett, R. A., Olmstead, M. M., Ruhlandt-Senge, K., Sturgeon, B. E., and Power, P. P. Angew. Chem., Int. Ed. Engl. 1993, 32, 717
20. Power, P. P. Inorg. Chim. Acta 1992, 198-200, 443
21. Wehmschulte, R. J. and Power, P. P. Angew. Chem., Int. Ed. 1998, 37, 3152
22. Wiberg, N., Amelunxen, K., Nöth, H., Schwenk, H., Kaim., W., Klein, A., and Scheiring, T. Angew. Chem., Int. Ed. Engl. 1997, 36, 1213
23. Wiberg, N., Blank, T., Amelunxen, K., Noth, H., Knizeck, J., Habereder, T., Kaim, W., and Wanner, M. Eur. J. Inorg. Chem. 2001, 1719
24. Su, J., Li, X.-W., Crittendon, R.. C., and Robinson, G. H. J. Am. Chem. Soc. 1997, 119, 5471
25. Kinkhammer, K. W. Angew. Chem., Int. Ed. Engl. 1997, 36, 2320
26. Xie, Y., Grev, R. S., Gu, J., Schaefer, H. F., III, Schleyer, P. v. R., Su, J., Li, X.-W., and Robinson, G. H. J. Am. Chem. Soc. 1998, 120, 3773
27. Cotton, F. A., Cowley, A. H., and Feng, X. J. Am. Chem. Soc. 1998, 120, 1795
28. Allen, T. L., Fink, W. H., and Power, P. P. J. Chem. Soc., Dalton Trans. 2000, 407
29. Grützmacher, H. and Fässler, T. F. Chem. - Eur. J. 2000, 6, 2317
30. Molina, J. M., Dobado, J. A., Heard, G. I., Bader, R. F. W., and Sundberg, M. R. Theor. Chem. Acc. 2001, 105, 365
31. Bridgeman, A. J. and Ireland, L. R. Polyhedron 2001, 20, 2851
32. Takagi, N., Schmidt, M. W., and Nagase, S. Organometallics 2001, 20, 1646
33. Himmel, H.-J. and Schnöckel, H. Chem. - Eur. J. 2002, 8, 2397
34. Chesnut, B. D. Heteroat. Chem. 2003, 14, 175
35. Ponec, R., Yuzhakov, G., Gironés, X., and Frenking, G. Organometallics 2004, 23, 1790
36. Hardman, N. J., Wright, R. J., Phillips, A. D., and Power, P. P. Angew. Chem., Int. Ed. 2002, 41, 2842
37. Uhl, W., Hiller, W., Layh, M., and Schwarz, W. Angew. Chem., Int. Ed. Engl. 1992, 31, 1364
38. Uhl, W. and Jantschak, A. J. Organomet. Chem. 1998, 555, 263
39. Zhu, Z., Fischer, R. C., Ellis, B. D., Rivard, E., Merrill, W. A., Olmstead, M. M., Power, P. P., Guo, J. D., Nagase, S., and Pu, L. Chem. - Eur. J. 2009, 15, 5263
40. Wright, R. J., Phillips, A. D., Hardman, A. D., and Power, P. P. J. Am. Chem. Soc. 2002, 124, 8538
41. Wright, R. J., Phillips, A. D., Hino, S., and Power, P. P. J. Am. Chem. Soc. 2005, 127, 4794
42. Wright, R. J., Phillips, A. D., and Power, P. P. J. Am. Chem. Soc. 2003, 125, 10784
43. Treboux, G. and Barthelat, J. C. J. Am. Chem. Soc. 1993, 115, 4870
44. Trinquier, G. and Malrieu, J.-P. J. Am. Chem. Soc. 1987, 109, 5303
45. Malrieu, J.-P. and Trinquier, G. J. Am. Chem. Soc. 1989, 111, 5916
46. Carter, E. A. and Goddard, W. A., III J. Phys. Chem. 1986, 90, 998
47. Pyykkö, P. Chem. Rev. 1997, 97, 597
48. Raghavachari, K. and Anderson, J. B. J. Phys. Chem. 1996, 100, 12960
49. Tew, D. P., Klopper, W., and Helgaker, T. J. Comput. Chem. 2007, 28, 1307
50. Møller, C. and Plesset, M. S. Phys. Rev. 1934, 46, 618
51. Raghavachari, K., Trucks, G. W., Pople, J. A., and Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479
52. Hampel, C., Peterson, K., and Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1
53. Deegan, M. J. O. and Knowles, P. J. Chem. Phys. Lett. 1994, 227, 321
54. Roos, B. E., Taylor, P. R., and Siegbahn, P. E. M. Chem. Phys. 1980, 48, 157
55. Werner, H. J. and Knowles., P. J. J. Chem. Phys. 1985, 82, 5053
56. Knowles, P. J. and Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259
57. Andersson, K., Malmqvist, P.-Å., and Roos, B. O. J. Chem. Phys. 1992, 96, 1218
58. Celani, P. and Werner, H.-J. J. Chem. Phys. 2000, 112, 5546
59. Becke, A. D. J. Chem. Phys. 1993, 98, 5648
60. Lee, C., Yang, W., and Parr, R. G. Phys. Rev. B 1998, 37, 785
61. Vosko, S. H., Wilk, L., and Nusair, M. Can. J. Phys. 1980, 58, 1200
62. Stephens, P. J., Devlin, F. J., Chabalowski, C. F., and Frisch, M. J. J. Phys. Chem. 1994, 98, 11623
63. Zhao, Y. and Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215
64. Grimme, S. J. Comput. Chem. 2004, 12, 1463
65. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007
66. Woon, D. E. and Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358
67. Wilson, A. K., Woon, D. E., Peterson, K. A., and Dunning, T. H., Jr. J. Chem. Phys. 1999, 110, 7667
68. Peterson, K. A. J. Chem. Phys. 2003, 119, 11099
69. Metz, B., Schweizer, M., Stoll, H., Dolg, M., and Liu, W. Theor. Chem. Acc. 2000, 104, 22
70. Metz, B., Stoll, H., and Dolg, M. J. Chem. Phys. 2000, 113, 2563
71. Boys, S. F. and Bernardi, F. Mol. Phys. 1970, 19, 553
72. Biegler-Konig, F. W., Nguyen-Dang, T. T., Tal, Y., Bader, R. F. W., and Duke, A. J. J. Phys. B 1981, 14, 2739
73. Bader, R. F. W. and Nguyen-Dang, T. T. Adv. Quantum Chem. 1981, 14, 63
74. Silvi, B. and Savin, A. Nature 1994, 371, 683
75. Savin, A., Becke, A. D., Flad, J., Nesper, R., Preuss, H., and Schnering, H. G. Angew. Chem., Int. Ed. Engl. 1991, 30, 409
76. Savin, A., Nesper, R., Wengert, S., and Fässler, T. F. Angew. Chem., Int. Ed. Engl. 1997, 36, 1808
77. Frisch, M. J. et al. Gaussian 09, Revision A.2; Gaussian, Inc.: Wallingford, CT, 2009.
78. MOLPRO, a package of ab initio programs, version 2006.1; Werner, H.-J., Knowles, P. J., Lindh, R., Manby, F. R., and Schütz, M. and others; see http://www.molpro.net.
79. Noury, S., Krokidis, X., Fuster, F., and Silvi, B. TopMoD; Université Pierre et Marie Curie: Paris, France, 1997.
80. Laaksonen, L. J. Mol. Graph. 1992, 10, 33
81. Bergman, D. L., Laaksonen, L., and Laaksonen, A. J. Mol. Graph. 1997, 15, 301
82. Adams, W. H. Phys. Rev. 1962, 127, 1650
83. Mayer, I. and Löwdin, P. O. Chem. Phys. Lett. 1993, 202, 1
84. Čížek, P. and Paldus, J. J. Chem. Phys. 1967, 47, 3976
85. Bally, T. and Borden, W. T. In Calculation on Open-Shell Molecules: A Beginner's Guide; Lipkowitz, K. B. and Boyd, D. B., Eds.; Reviews in Computational Chemistry, 13; Wiley-VCH: New York, 1999; p 1.
86. In principle, valence bond theory could also be used as it takes into account static electron correlation effects. See for example: Gerratt, J., Cooper, D. L., Karadakov, P. B., and Raimondi, M. Chem. Soc. Rev. 1997, 26, 87
87. Jung, Y., Brynda, M., Power, P. P., and Head-Gordon, M. J. Am. Chem. Soc. 2006, 128, 7815
88. Power, P. P. Organometallics 2007, 26, 4362
89. Cremer, D. Mol. Phys. 2001, 99, 1899
90. Hayes, E. F. and Siu, A. K. Q. J. Am. Chem. Soc. 1971, 93, 2090
91. Musial, M. and Bartlett, R. J. Rev. Mod. Phys. 2007, 79, 291
92. Löwdin, P.-O. Phys. Rev. 1955, 97, 1474
93. Gordon, M. S., Schmidt, M. W., Chaban, G. M., Glaesemann, K. R., Steevens, W. J., and Gonzalez, C. J. Chem. Phys. 1999, 110, 4199
94. Pople, J. A., Head-Gordon, M., and Raghavachari, K. J. Chem. Phys. 1987, 87, 5968
95. Flynn, C. and Michl, J. J. Am. Chem. Soc. 1974, 96, 3280
96. Dohnert, D. and Koutecky, J. J. Am. Chem. Soc. 1980, 102, 1789
97. Bonacic-Koutecky, V., Koutecky, J., and Michl, J. Angew. Chem., Int. Ed. Engl. 1987, 26, 170
98. Pulay, P. and Hamilton, T. P. J. Chem. Phys. 1988, 88, 4926
99. Bofill, J. M. and Pulay, P. J. Chem. Phys. 1989, 89, 3637
100. Wolinski, K. and Pulay, P. Chem. Phys. 1989, 90, 3647
101. Knight, L. B., Jr., Kerr, K., Miller, P. K., and Arrington, C. A. J. Phys. Chem. 1995, 99, 16842
102. Wang, Y., Quillian, P., Wei, P., Wannene, C. S., Xie, Y., King, R. B., Schaefer, H. F., Schleyer, P. v. R, and Robinson, G. H. J. Am. Chem. Soc. 2007, 129, 12412
103. Wang., Y., Quillian, B., Wei, P., Xie, Y., Wannere, C. S., King, R. B., Schaefer, H. F., III, Schleyer, P. v. R., and Robinson, G. H. J. Am. Chem. Soc. 2008, 130, 3298
104. Szabó, A., Kovács, A., and Frenking, G. Z. Anorg. Allg. Chem. 2005, 631, 1803
105. Schnöckel, H. and Himmel, H.-J. Chem. - Eur. J. 2003, 9, 748
106. Chesnut, D. B. Chem. Phys. 2006, 321, 269
107. Bader, R. F. W. and Stephens, M. E. J. Am. Chem. Soc. 1975, 97, 7391
108. Fradera, X., Austen, M. A., and Bader, R. F. W. J. Phys. Chem. A 1999, 103, 304
109. Poater, J., Duran, M., Solà, M., and Silvi, B. Chem. Rev. 2005, 105, 3911
110. Moilanen, J., Ganesamoorthy, C., Balakrishna, M. S., and Tuononen, H. Inorg. Chem. 2009, 48, 6740
111. Gillespie, R. J. Coord. Chem. Rev. 2008, 252, 1315