Fixation of CO2 by magnesium cations: A reinterpretation

Angewandte Chemie - International Edition

Volumn 45, Issue 32, 2006, Pages 5331-5334

  Phull, Harminder ^a   Alberti, Davide ^a   Korobkov, Ilia ^a   Gambarotta, Sandro ^a   Budzelaar, Peter H M ^b  

^a UNIVERSITY OF OTTAWA   (Canada)

^b UNIVERSITY OF MANITOBA   (Canada)

Author keywords

Aluminum; Coordination modes; Density functional calculations; Isocyanates; Magnesium

Indexed keywords

DEGRADATION; MAGNESIUM PRINTING PLATES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

DFT CALCULATIONS; NCO LIGANDS; SILAZANATE LIGANDS;

CARBON DIOXIDE;

EID: 33747878791     PISSN: 14337851     EISSN: None     Source Type: Journal    
DOI: 10.1002/anie.200601834     Document Type: Article

References (37)

1. a) J. C. Calabrese, T. Herskovitz, J. B. Kinney, J. Am. Chem. Soc. 1983, 105, 5914;
2. b) D. H. Gibson, Chem. Rev. 1996, 96, 2063;
3. c) A. Behr, Angew. Chem. 1988, 100, 681;
4. Angew. Chem. Int. Ed. Engl. 1988, 27, 661;
5. d) X. Yin, J. R. Moss, Coord. Chem. Rev. 1999, 181, 27;
6. e) D. Walther, M. Ruben, S. Rau, Coord. Chem. Rev. 1999, 182, 67;
7. f) Y. Tang, L. N. Zakharov, A. L. Rheingold, R. A. Kemp, Organometallics 2004, 23, 4788;
8. g) K.-C. Yang, C.-C. Chang, C.-S. Yeh, G.-H. Lee, S.-M. Peng, Organometallics 2001, 20, 126;
9. h) C.-C. Chang, B. Srinivas, M.-L. Wu, W.-H. Chiang, M. Y. Chiang, C.-S. Hsiung, Organometallics 1995, 14, 5150.
10. a) D. Min, S. W. Lee, Inorg. Chem. Commun. 2002, 5, 978;
11. b) L. J. Farrugia, S. Lopinski, P. A. Lovatt, R. D. Peacock, Inorg. Chem. 2001, 40, 558;
12. c) W. J. Evans, C. A. Seibel, J. W. Ziller, Inorg. Chem. 1998, 37, 770.
13. a) T. Tsuda, S.-I. Sanada, T. Saegusa, J. Organomet. Chem. 1976, 116, C10;
14. b) G. Fachinetti, C. Floriani, A. Chiesi-Villa, C. Guastini, J. Am. Chem. Soc. 1979, 101, 1767;
15. c) L. J. Procopio, P. J. Carroll, D. H. Berry, Organometallics 1993, 12, 3087;
16. d) I. Castro-Rodriguez, K. Meyer, J. Am. Chem. Soc. 2005, 127, 11242;
17. e) D. S. Laitar, P. Müller, J. P. Sadighi, J. Am. Chem. Soc. 2005, 127, 17196.
18. a) S. Gambarotta, M. Pasquali, C. Floriani, A. Chiesi-Villa, C. Guastini, Inorg. Chem. 1981, 20, 1173;
19. b) S. Gambarotta, F. Arena, C. Floriani, A. Gaetani-Manfredotti, J. Chem. Soc. Chem. Commun. 1982, 835;
20. c) S. Gambarotta, F. Arena, C. Floriani, P. F. Zanazzi, J. Am. Chem. Soc 1982, 104, 5083.
21. I. Castro-Rodriguez, H. Nakai, L. N. Zakharov, A. L. Rheingold, K. Meyer, Science 2004, 305, 1757.
22. C.-C. Chang, M.-C. Liao, T.-H. Chang, S.-M. Peng, G.-H. Lee, Angew. Chem. 2005, 117, 7584;
23. Angew. Chem. Int. Ed. 2005, 44, 7418.
24. Density functional calculations were performed with the TUR-BOMOLE program (R. Ahlrichs, M. Bär, M. Häser, H. Horn, C. Kölmel, Chem. Phys. Lett. 1989, 162, 165;
25. O, Treutler, R. Ahlrichs, J. Chem. Phys. 1995, 102, 346;
26. R. Ahlrichs, et al., Turbomole Version 5, January 2002;
27. Theoretical Chemistry Group, University of Karlsruhe) in combination with the OPTIMIZE routine of Baker (J. Baker, J. Comput. Chem. 1986, 7, 385;
28. PQS Version 2.4, 2001, Parallel Quantum Solutions, Fayetteville, Arkansas, USA; the Baker optimizer is available separately from PQS upon request).
29. All relevant structures were fully optimized at the unrestricted RI-bp86 (K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 1997, 97, 119;
30. A. D. Becke, Phys. Rev. A 1988, 38, 3089;
31. J. P. Perdew, Phys. Rev. B 1986, 33, 8822)
32. and b3-lyp levels (C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785;
33. A. D. Becke, J. Chem. Phys. 1993, 98, 1372;
34. A. D. Becke, J. Chem. Phys. 1993, 98, 5648;
35. note that the Turbomole functional "b3-lyp" is not identical to the Gaussian "B3LYP" functional) by employing the standard SV(P) basis sets (A. Schäfer, H. Horn, R. Ahlrichs, J. Chem. Phys. 1992, 97, 2571).
36. There was also disorder in some of the thf ligands bound to the Mg centers, which could be refined satisfactorily through partial splitting of the carbon atom positions.
37. -1, F(000) = 1520, 14726 reflections collected, 3599 independent reflections, GoF = 1.039, R = 0.0439 (I > 2σ(I)), wR2 = 0.1129 (I > 2σ(I)).