Formation and structure of Rh(0) complexes of phosphinine-containing macrocycles: EPR and DFT investigations

Journal of Physical Chemistry A

Volumn 106, Issue 12, 2002, Pages 3017-3022

  Cataldo, Laurent ^a   Choua, Sylvie ^a   Berclaz, Théo ^a   Geoffroy, Michel ^a   Mézailles, Nicolas ^b   Avarvari, Narcis ^b   Mathey, François ^b   Le Floch, Pascal ^b  

^a UNIVERSITY OF GENEVA   (Switzerland)

^b LABORATOIRE HÉTÉROÉLÉMENTS ET COORDINATION   (France)

Author keywords

[No Author keywords available]

Indexed keywords

HYPERFINE COUPLING;

ELECTROCHEMISTRY; ELECTRONS; MOLECULAR STRUCTURE; PARAMAGNETIC RESONANCE; PROBABILITY DENSITY FUNCTION; REDUCTION; SOLUTIONS; TENSORS;

ORGANOMETALLICS;

EID: 0037187967     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014339z     Document Type: Article

References (37)

1. Avarvari, N.; Mézailles, N.; Ricard, L.; Le Floch, P.; Mathey, F. Science 1998, 289, 1587.
2. Jouaiti, A.; Geoffroy, M.; Terron, G.; Bernardinelli, G. J. Am. Chem. Soc. 1995, 117, 2251.
3. Mézailles, N.; Avarvari, N.; Maigrot, N.; Ricard, L.; Mathey, F.; Le Floch, P.; Cataldo, L.; Berclaz, T.; Geoffroy, M. Angew. Chem., Int. Ed. 1999, 38, 3194.
4. Mézailles, N.; Mathey, F.; Le Floch, P. Progress in Inorganic Chemistry; Karlin, K.D. Ed., 2001, vol 49, 455.
5. Avarvari, N.; Maigrot, N.; Ricard, L.; Mathey, F.; Le Floch, P. Chem. Eur. J. 1999, 5, 2109.
6. Constable, E.C. In Metals and Ligand Reactivity: Wiley VCH: Weinheim, 1996.
7. See for example: (a) Kunin, A.J.; Nanni, E.J.; Eisenberg, R. Inorg. Chem. 1985, 24, 1852.
8. (b) Bogdanovic, B.; Leitner, W.; Six, C.; Wilczok, U.; Wittmann, K. Angew. Chem., Int. Ed. Engl. 1997, 36, 500.
9. (c) Mézailles, N.; Rosa, P.; Mathey, F.; Le Floch P. Organometallics 2000, 19, 2941.
10. Schönberg, H.; Boulmaaz, S.; Wörle, M.; Liesum, L.; Schweiger, A.; Grützmacher, H. Angew. Chem., Int. Ed. Engl. 1998, 37, 1423.
11. Chenier J.H.B.; Histed, M.; Howard, J.A.; Joly, H.A.; Morris, H.; Mile, B. Inorg. Chem. 1989, 28, 4114.
12. (a) Orsini, J.; Geiger, W.E. J. Electroanalytical Chem. 1995, 380, 83.
13. (b) Orsini, J.; Geiger, W.E. Organometallics 1999, 18, 1854.
14. Soulié E.; Berclaz, T.; Geoffroy, M. AIP Conference Proceedings 330, Computational Chemistry, Bernardi, F. and Rivail J-L, Eds, 1996, 627.
15. Frisch, M.J.; Trucks, G.W.; Schlegel, H.B.; Scuseria, G.E.; Robb, M.A.; Cheeseman, J.R.; Zakrzewski, V.G.; Montgomery, J.A.; Stratmann, R.E.; Burant, J.C.; Dapprich, S.; Millam, J.M.; Daniels, A.D.; Kudin, K.N.; Strain, M.C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G.A.; Ayala, P.Y.; Cui, Q.; Morokuma, K.; Malick, D.K.; Rabuck, A.D.; Raghavachari, K.; Foresman, J.B.; Cioslowski, J.; Ortiz, J.V.; Stefanov, B.B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R.L.; Fox, D.J.; Keith, T.; Al-Laham, M.A.; Peng, C.Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P.M.W.; Johnson, B.G.; Chen, W.; Wong, M.W.; Andres, J.L.; Head-Gordon, M.; Replogle, E.S.; Pople, J.A. Gaussian 98 (Revision A.7), Gaussian, Inc., Pittsburgh, PA, 1998.
16. Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
17. Stevens, W.; Basch, H.; Krauss, J. J. Chem. Phys. 1984, 81, 6026.
18. Sundermann, A., Schoeller, W.W. J. Am. Chem. Soc. 2000, 122, 4729.
19. Flukiger, P. Development of Molecular Graphics Package MOLEKEL, Ph.D. Thesis, University of Geneva, Switzerland, 1992.
20. 10 G = 1mT.
21. Mueller, K.T.; Kunin, A.J.; Greiner, S.; Henderson, T.; Kreilick, R.W., Eisenberg, R. J. Am. Chem. Soc. 1987, 109, 6313.
22. Latos-Grazynski, L.; Lisowski, J.; Olmstead, M.M.; Balch, A.L. Inorg. Chem. 1989, 18, 3328.
23. 103Rh isotropic coupling could not be calculated.
24. (I)] (crystal) is equal to 1.27 Å.
25. Rauchfuss, T, B. Progress in Inorganic Chemistry; Lippard, J., Ed.; John Wiley & Sons: New York, 1991; Vol. 39, p 260.
26. Angelici, R.J. Organometallics 2001, 20, 1259.
27. Latos-Grazynski, L.; Lisowski, J.; Chmielewski, P.; Grzeszczuk, M.; Olmstead, M.M.; Balch, A.L. Inorg. Chem. 1994, 33, 192.
28. Alvarez, M.; Lugan, N.; Mathieu, R. Inorg. Chem. 1993, 32, 5652.
29. Chmielewski, P.J.; Latos-Grazynski, L.; Pacholska, E. Inorg. Chem. 1994, 33, 1992.
30. The g-tensor was calculated with the Amsterdam Density Functional (ADF) program (Baerends, E.J.; Ellis, D.E.; Ros, P. Chem. Phys. 1973, 2, 42; Velde, G.; Baerends, E.J. J. Comput. Phys. 1992, 99, 84.). General Gradient Approximation with gradient correction (BP). Standard basis set IV/ZORA in ADF. Calculations were performed with the geometry optimized from Gaussian (see experimental part).
31. The g-tensor was calculated with the Amsterdam Density Functional (ADF) program (Baerends, E.J.; Ellis, D.E.; Ros, P. Chem. Phys. 1973, 2, 42; Velde, G.; Baerends, E.J. J. Comput. Phys. 1992, 99, 84.). General Gradient Approximation with gradient correction (BP). Standard basis set IV/ZORA in ADF. Calculations were performed with the geometry optimized from Gaussian (see experimental part).
32. Pilloni, G.; Valcher, S., Martelli, M. J. Electroanal. Chem. 1972, 40, 63.
33. Pilloni, G.; Vecchi, E.; Martelli, M. J. Electroanal. Chem. 1973, 45, 483.
34. Pilloni, G.; Zotti, G.; Zecchin, S. J. Organomet. Chem. 1986, 317, 357.
35. Sofranko, J.A.; Eisenberg, R.; Kampmeier, J.A. J. Am. Chem. Soc. 1979, 101, 1044.
36. Pilloni, G.; Zotti, G.; Martelli, M. Inorg. Chem. 1982, 21, 1284.
37. George, G.N.; Klein, S.I.; Nixon, J.F. Chem. Phys. Lett. 1984, 108, 627.