Toward an inverse approach for the design of small-molecule fixating catalysts

Materials Research Society Symposium Proceedings

Volumn 1524, Issue , 2013, Pages 48-58

  Weymuth, Thomas ^a   Reiher, Markus ^a  

^a ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSTS; LIGANDS; METAL COMPLEXES; MOLECULES; NITROGEN; TRANSITION METAL COMPOUNDS;

CHEMICAL PROCESS; FUTURE APPLICATIONS; INVERSE APPROACH; INVERSE DESIGNS; METAL CENTERS; POINT CHARGE; QUANTUM MODELING; SMALL MOLECULES;

NITROGEN FIXATION;

EID: 84900307428     PISSN: 02729172     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1557/opl.2012.1764     Document Type: Conference Paper

References (34)

1. X. Hu, D. N. Beratan, W. Yang, Sci. China Ser. B Chem. 52, 1769 (2009).
2. J. Karwowski, Int. J. Quantum Chem. 109, 2456 (2009).
3. A. von Lilienfeld, Int. J. Quantum Chem. submitted.
4. G. Leigh, Nitrogen Fixation at the Millenium (Elsevier, 2002).
5. D. V. Yandulov, R. R. Schrock, Science 301, 76 (2003).
6. K. Arashiba, Y. Miyake. Y. Nishibayashi, Nature Chem. 3, 120 (2011).
7. W. W. Weare, C. Dai, M. J. Byrnes, J. Chin, R. R. Schrock, Proc. Nat. Acad. Sci. 103, 17099 (2006).
8. R. R. Schrock, Nature Chem. 3, 95 (2011).
9. R. R. Schrock, Angew. Chem. Int. Ed. 47, 5512 (2008).
10. S. Schenk, M. Reiher, Inorg. Chem. 48, 1638 (2009).
11. S. Schenk, B. Kirchner, M. Reiher, Chem. Eur. J. 15, 5073 (2009).
12. S. Schenk, B. Le Guennic, B. Kirchner, M. Reiher, Inorg. Chem. 47, 3634 (2008).
13. H.-J. Himmel, M. Reiher, Angew. Chem. 118, 6412 (2006).
14. M. Reiher, B. Le Guennic, B. Kirchner, Inorg. Chem. 44, 9640 (2005).
15. B. Le Guennic, B. Kirchner, M. Reiher, Chem. Eur. J. 11, 7448 (2005).
16. B. Kirchner, M. Reiher, A. Hille, J. Hutter, B. A. Hess, Chem. Eur. J. 11, 574 (2005).
17. M. Reiher, B. Kirchner, J. Hutter, D. Sellmann, B. A. Hess, Chem. Eur. J. 10, 4443 (2004).
18. D. Sellmann, A. Hille, A. Roesler, F. W. Heinemann, M. Moll, G. Brehm, S. Schneider, M. Reiher, B. A. Hess, W. Bauer, Chem. Eur. J. 10, 819 (2004).
19. D. Sellmann, A. Hille, F. W. Heinemann, M. Moll, M. Reiher, B. A. Hess, W. Bauer, Chem. Eur. J. 10, 4214 (2004).
20. M. Reiher, B. A. Hess, Adv. Inorg. Chem. 56, 55 (2004).
21. D. Sellmann, A. Hille, F. W. Heinemann, M. Moll, A. Rösler, J. Sutter, G. Brehm, M. Reiher, B. A. Hess, S. Schneider, Inorg. Chim. Acta 348, 194 (2003).
22. M. Reiher, B. A. Hess, Chem. Eur. J. 8, 5332 (2002).
23. J. L. Crossland, D. R. Tyler, Coord. Chem. Rev. 254, 1883 (2010).
24. G. te Velde, F. M. Bickelhaupt, S. J. A. van Gisbergen, C. Fonseca Guerra, E. J. Baerends, J. G. Snijders, T. Ziegler, J. Comput. Chem. 22, 931 (2001).
25. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
26. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
27. E. van Lenthe, E. J. Baerends, J. Comput. Chem. 24, 1142 (2003).
28. E. van Lenthe, A. E. Ehlers and E. J. Baerends, J. Chem. Phys. 110, 8943 (1999).
29. T. A. Wesolowski in Computational Chemistry: Reviews of Current Trends, edited by Jerzy Leszczynski (World Scientific, 2006), pp. 1-82.
30. J. Neugebauer, Phys. Rep. 489, 1 (2010).
31. A. S. P. Gomes, Ch. R. Jacob, Annu. Rep. Prog. Chem., Sect. C: Phys. Chem. 108, 222 (2012).
32. P. H. Konig, M. Hoffmann, Th. Frauenheim, Q. Cui, J. Phys. Chem. B 109, 9082 (2005).
33. T. Vreven, K. S. Byun, I. Komaromi, S. Dapprich, J. A. Montgomery, Jr., K. Morokuma, M. J. Frisch, J. Chem. Theory Comput. 2, 815 (2006).
34. M. Wang, X. Hu, D. N. Beratan, W. Yang, J. Am. Chem. Soc. 128, 3228 (2006).