Thermodynamic/Kinetic Control in the Isomerization of the [{tBuNP(μ-NtBu)}2]2- Ion

Chemistry - A European Journal

Volumn 10, Issue 9, 2004, Pages 2271-2276

  Bond, Andrew D ^a   Doyle, Emma L ^a   García, Felipe ^a   Kowenicki, Richard A ^a   Moncrieff, David ^b   McPartlin, Mary ^c   Riera, Lucía ^a   Woods, Anthony D ^a   Wright, Dominic S ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b FLORIDA STATE UNIVERSITY   (United States)

^c LONDON METROPOLITAN UNIVERSITY   (United Kingdom)

Author keywords

Density functional calculations; Lithium phosphazane; Potassium; Sodium

Indexed keywords

DIMERS; ISOMERIZATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; REACTION KINETICS;

KINETIC CONTROL; THERMODYNAMIC CONTROL;

THERMODYNAMICS;

ADAMANTANE DERIVATIVE; LITHIUM DERIVATIVE; POTASSIUM; SODIUM;

ARTICLE; CHEMICAL BOND; COMPLEX FORMATION; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; DIMERIZATION; ISOMERIZATION; KINETICS; PHOSPHORUS NUCLEAR MAGNETIC RESONANCE; THERMODYNAMICS;

EID: 2442620530     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200305762     Document Type: Article

References (25)

1. a) M. A. Beswick, D. S. Wright, Coord. Chem. Rev. 1998, 176, 373;
2. b) L. Stahl, Coord. Chem., Rev. 2000, 210, 203;
3. c) J. K. Brask, T. Chivers, Angew. Chem., 2001, 114, 3618; Angew. Chem. Int. Ed. 2001, 40, 3960, references therein.
4. c) J. K. Brask, T. Chivers, Angew. Chem., 2001, 114, 3618; Angew. Chem. Int. Ed. 2001, 40, 3960, references therein.
5. a) I. Schranz, L. Stahl, R. J. Staples, Inorg. Chem. 1998, 37, 1493;
6. b) J. K. Brask, T. Chivers, M. L. Krahn, M. Parvez, Inorg. Chem. 1999, 38, 290.
7. R. Detsch, E. Niecke, M. Nieger, W. W. Schoeller, Chem. Ber. 1992, 125, 1119.
8. I. Schranz, D. F. Moser, L. Stahl, R. J. Staples, Inorg. Chem. 1999, 38, 5814.
9. A. D. Bond, E. L. Doyle, S. J. Kidd, A. D. Woods, D. S. Wright, Chem. Commun. 2001, 777.
10. A. Bashall, E. L. Doyle, C. Tubb, S. J. Kidd, M. McPartlin, A. D. Woods, D. S. Wright, Chem. Commun. 2001, 2542.
11. a) P. B. Hitchcock, H. A. Jasim, M. F. Lappert, H. D. Williams, J. Chem. Soc. Chem. Commun. 1986, 2452;
12. b) D. Gudat, W. Hoffbauer, E. Niecke, W. W. Schoeller, U. Fleischer, W. Kutzelnigg, J. Am. Chem. Soc. 1994, 116, 7325;
13. c) N. Burford, T. S. Cameron, J. A. C. Clyburne, K. Eichele, K. N. Robertson, S. Sereda, R. E. Wasylishen, W. A. Whitla, Inorg. Chem. 1996, 35, 5460.
14. No further structural or experimental detail on this complex has been reported, cited in ref. [1b] as unpublished results.
15. C. Schade, P. von R. Schleyer Adv. Organomet. Chem., 1987, 27, 169, and references therein.
16. Search of the Cambridge Crystallographic Data Base (August 2003).
17. a) Gaussian 98 (Revision A.7), M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. G. Johnson, W. Chen, M. W. Wong, J. L. Andres, M. Head-Gordon, E. S Replogle, J. A. Pople, Gaussian, Inc., Pittsburgh, PA, 1998;
18. b) T. H. Dunning, Jr., J. Chem. Phys. 1989, 90, 1007; D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 1993, 98, 1358. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 6/19/03, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P. O. Box 999, Richland, Washington 99352, USA, and funded by the U. S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institue for the U. S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information;
19. b) T. H. Dunning, Jr., J. Chem. Phys. 1989, 90, 1007; D. E. Woon, T. H. Dunning, Jr., J. Chem. Phys. 1993, 98, 1358. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 6/19/03, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P. O. Box 999, Richland, Washington 99352, USA, and funded by the U. S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institue for the U. S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information;
20. d) A. D. Becke, J. Chem. Phys. 1993, 104, 1040.
21. a) A. Bashall, M. A. Beswick, C. N. Harmer, A. D. Hopkins, M. McPartlin, M. A. Paver, P. R. Raithby, A. Steiner, D. S. Wright, J. Chem. Soc. Dalton Trans. 1998, 1389;
22. b) A. Bashall, M. A. Beswick, E. A. Harron, A. D. Hopkins, S. J. Kidd, M. McPartlin, P. R. Raithby, A. Steiner, D. S. Wright, Chem. Commun. 1999, 1145;
23. c) A. J. Edwards, M. A. Paver, M.-A. Rennie, C. A. Russell, P. R. Raithby, D. S. Wright, J. Chem. Soc. Chem. Commun. 1994, 1481;
24. d) M. A. Beswick, E. A. Harron, A. D. Hopkins, P. R. Raithby, D. S. Wright, J. Chem. Soc. Dalton Trans. 1999, 107.
25. G. M. Sheldrick, SHELX-97, Göttingen, Germany, 1997.