Isomeric Al2R4, Mg2R2 species and oligomerisation products: Investigation of Al-Al and Mg-Mg σ bonding

European Journal of Inorganic Chemistry

Volumn , Issue 31, 2008, Pages 4879-4890

  Pankewitz, Tobias ^a   Klopper, Wim ^a   Henke, Patrick ^a   Schnöckel, Hansgeorg ^a  

^a UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

Ab initio calculations; Aluminum; Diradicals; Low valent metal compounds; Magnesium; Metal metal bonding; Stability analysis

Indexed keywords

ALUMINUM COMPOUNDS; BINARY ALLOYS; CHLORINE COMPOUNDS; GERMANIUM COMPOUNDS; INDIUM COMPOUNDS; ISOMERS; MAGNESIUM; MOLECULES; NITROGEN COMPOUNDS; OLIGOMERIZATION; OLIGOMERS; PLANTS (BOTANY); SILICON COMPOUNDS; TIN COMPOUNDS;

AB INITIO CALCULATIONS; BONDING SITUATION; DIRADICALS; ISOELECTRONICS; LOW-VALENT; LOW-VALENT METAL COMPOUND; METAL-METAL Σ BONDING; OLIGOMERIZATIONS; STABILITY ANALYZE; Σ-BONDING;

MAGNESIUM COMPOUNDS;

EID: 55249109776     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.200800626     Document Type: Article

References (84)

1. I. Resa, E. Carmona, E. Gutierrez-Puebla, A. Monge, Science 2004, 305, 1136.
2. S. P. Green, C. Jones, A. Stasch, Science 2007, 318, 1754-1757.
3. A. Schnepf, H.-J. Himmel, Angew. Chem. 2005, 117, 3066-3068;
4. Angew. Chem. Int. Ed. 2005, 44, 3006-3008.
5. M. Westerhausen, Angew. Chem. 2008, 120, 2215-2217;
6. Angew. Chem. Int. Ed. 2008, 47, 2185-2187.
7. W. Z. Uhl, Naturforsch. B 1988, 43, 1113.
8. M. Mocker, C. Robl, H. Schnöckel, Angew. Chem. 1994, 106, 946-948;
9. Angew. Chem. Int. Ed. Engl. 1994, 33, 862-863.
10. C. Dohmeier, D. Loos, H. Schnöckel, Angew. Chem. 1996, 108, 141-161;
11. Angew. Chem. Int. Ed. Engl. 1996, 35, 129-149.
12. P. Henke, T. Pankewitz, W. Klopper, H. Schnöckel, Angew. Chem., in preparation.
13. Y. Xie, H. F. Schaefer III, E. D. Jemmis, Chem. Phys. Lett. 2005, 402, 414-421.
14. A. Velazquez, I. Fernández, G. Frenking, G. Merino, Organometallics 2007, 26, 4731-4736.
15. P. Yang, R. Köppe, T. Duan, J. Hartig, G. Hadiprono, B. Pilawa, I. Keilhauer, H. Schnöckel, Angew. Chem. 2007, 119, 3650-3654;
16. Angew. Chem. Int. Ed. 2007, 46, 3579-3583.
17. S. D. Köhler, B. Pilawa, D. Saez de Jauregui, G. Fischer, R. Grubba, A. Schnepf, H. Schnöckel, E. Dormann, EPL 2008, 82, 37002.
18. G. A. Olah, O. Farooq, S. M. F. Farnia, M. R. Bruce, F. L. Clouet, P. R. Morton, G. K. S. Prakash, R. C. Stevens, R. Bau, J. Am. Chem. Soc. 1988, 110, 3231-3238.
19. M. Binnewies, E. Milke, Thermochemical Data of Elements and Compounds, Wiley-VCH, Weinheim, 2002.
20. H. Schmidbaur, Angew. Chem. 1985, 97, 893-904;
21. Angew. Chem. Int. Ed. Engl. 1985, 24, 893-904.
22. A. J. Downs, Chemistry of Aluminium, Gallium, Indium, and Thallium, Chapman & Hall, London, 1993.
23. Y. S. Kalaichev, K. P. Petrov, V. V. Ugarov, Russ. J. Struct. Chem. (Engl. Transl.) 1983, 24, 811.
24. R. Köppe, P. Henke, H. Schnöckel, Angew. Chem., accepted.
25. H. A. D. Scheschkewitz, H. Gornitzka, W. W. Schoeller, D. Bourissou, G. Bertrand, Science 2002, 295, 1880-1881.
26. H. A. D. Scheschkewitz, H. Gornitzka, W. W. Schoeller, D. Bourissou, G. Bertrand, Angew. Chem. 2004, 116, 595-597;
27. Angew. Chem. Int. Ed. 2004, 43, 585-587.
28. V. Gandon, J.-B. Bourg, F. S. Tham, W. W. Schoeller, G. Bertrand, Angew. Chem. 2008, 120, 161-165;
29. Angew. Chem. Int. Ed. 2008, 47, 155-159.
30. A. F. E. Niecke, F. Baumeister, M. Nieger, W. W. Schoeller, Angew. Chem. 1995, 107, 640-642;
31. Angew. Chem. Int. Ed. Engl. 1995, 34, 555-557.
32. M. B. C. Cui, M. M. Olmstead, P. P. Power, J. Am. Chem. Soc. 2004, 126, 6510-6511.
33. H. Cox, P. B. Hitchcock, M. F. Lappert, L. J.-M. Pierssens, Angew. Chem. 2004, 116, 4600-4604;
34. Angew. Chem. Int. Ed. 2004, 43, 4500-4504.
35. A. Sekiguchi, T. Matsuno, M. Ichinohe, J. Am. Chem. Soc. 2001, 123, 12436-12437.
36. H. Grützmacher, F. Breher, Angew. Chem. 2002, 114, 4178-4184;
37. Angew. Chem. Int. Ed. 2002, 41, 4006-4011.
38. F. Breher, Coord. Chem. Rev. 2007, 251, 1007-1043.
39. R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165-169.
40. Turbomole v5.9-v5.10, University of Karlsruhe (TH), 2006-2008.
41. H.-J. Werner, P. J. Knowles, R. Lindh, F. R. Manby, M. Schütz, P. Celani, T. Korona, G. Rauhut, R. D. Amos, A. Bernhardsson, A. Berning, D. L. Cooper, M. J. O. Deegan, A. J. Dobbyn, F. Eckert, C. Hampel, G. Hetzer, A. W. Lloyd, S. J. McNicholas, W. Meyer, M. E. Mura, A. Nicklass, P. Palmieri, R. Pitzer, U. Schumann, H. Stoll, A. J. Stone, R. Tarroni, T. Thorsteinsson, Molpro, version 2006.1, A Package of Ab Initio Programs, 2006.
42. G. Black, J. Daily, B. Didier, T. Elsethagen, D. Feller, D. Gracio, M. Hackler, S. Havre, D. Jones, E. Jurrus, T. Keller, C. Lansing, S. Matsumoto, B. Palmer, M. Peterson, K. Schuchardt, E. Stephan, L. Sun, K. Swanson, H. Taylor, G. Thomas, E. Vorpagel, T. Windus, C. Winters, ECCE, A Problem Solving Environment for Computational Chemistry, software version 4.0.1, 2006.
43. G. Schaftenaar, J. H. Noordik, J. Comput. Aided Mol. Des. 2000, 14, 123-134.
44. W. Humphrey, A. Dalke, K. Schulten, J. Mol. Graphics 1996, 14, 33-38.
45. S. H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200-1211.
46. J. P. Perdew, Phys. Rev. B 1986, 33, 8822-8824.
47. J. P. Perdew, Phys. Rev. B 1986, 34, 7406.
48. A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100.
49. J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244-13249.
50. J. Tao, J. P. Perdew, V. N. Staroverov, G. E. Scuseria, Phys. Rev. Lett. 2003, 91, 146401.
51. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
52. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
53. F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297-3305.
54. A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571-2577.
55. P. Deglmann, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 2002, 362, 511-518.
56. P. Deglmann, F. Furche, J. Chem. Phys. 2002, 117, 9535-9538.
57. P. Deglmann, K. May, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 2004, 384, 103-107.
58. R. Bauernschmitt, R. Ahlrichs, Chem. Phys. Lett. 1996, 256, 454-464.
59. R. Bauernschmitt, M. Häser, O. Treutler, R. Ahlrichs, Chem. Phys. Lett. 1997, 264, 573-578.
60. H.-J. Werner, P. J. Knowles, J. Chem. Phys. 1985, 82, 5053-5063.
61. P. J. Knowles, H.-J. Werner, Chem. Phys. Lett. 1985, 115, 259-267.
62. H.-J. Werner, P. J. Knowles, J. Chem. Phys. 1988, 89, 5803-5814.
63. P. J. Knowles, H.-J. Werner, Chem. Phys. Lett. 1988, 145, 514-522.
64. T. H. Dunning Jr, J. Chem. Phys. 1989, 90, 1007-1023.
65. R. A. Kendall, T. H. Dunning Jr, R. J. Harrison, J. Chem. Phys. 1992, 96, 6796-6806.
66. T. H. Dunning Jr, D. E. Woon, J. Chem. Phys. 1993, 98, 1358-1371.
67. F. Weigend, Phys. Chem. Chem. Phys. 2006, 8, 1057-1065.
68. R. Bauernschmitt, R. Ahlrichs, J. Chem. Phys. 1996, 104, 9047-9052.
69. F. Weigend, M. Häser, Theor. Chem. Acc. 1997, 97, 331-340.
70. F. Weigend, M. Häser, H. Patzelt, R. Ahlrichs, Chem. Phys. Lett. 1998, 294, 143-152.
71. C. Hättig, Phys. Chem. Chem. Phys. 2005, 7, 59-66.
72. F. Weigend, A. Köhn, C. Hättig, J. Chem. Phys. 2002, 116, 3175-3183.
73. K. A. Peterson, T. H. Dunning Jr, J. Chem. Phys. 2002, 117, 10548-10560.
74. F. Weigend, Phys. Chem. Chem. Phys. 2002, 4, 4285-4291.
75. M. Kattannek, PhD Thesis, University of Karlsruhe (TH), 2006.
76. F. Weigend, J. Comput. Chem. 2008, 29, 167-175.
77. K. Raghavachari, G. W. Trucks, J. A. Pople, M. HeadGordon, Chem. Phys. Lett. 1989, 157, 479-483.
78. C. Hampel, K. A. Peterson, H.-J. Werner, Chem. Phys. Lett. 1992, 190, 1-12.
79. M. J. O. Deegan, P. J. Knowles, Chem. Phys. Lett. 1994, 227, 321-326.
80. K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, T. L. Windus, J. Chem. Inf. Mod. 2007, 47, 1045-1052.
81. O. Treutler, R. Ahlrichs, J. Chem. Phys. 1995, 102, 346-354.
82. K. Eichkorn, O. Treutler, H. Öhm, M. Häser, R. Ahlrichs, Chem. Phys. Lett. 1995, 242, 652-660.
83. K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 1997, 97, 119-124.
84. R. Ahlrichs, Phys. Chem. Chem. Phys. 2004, 6, 5119-5121.