A three-state model for the polymorphism in linear tricobalt compounds

Journal of the American Chemical Society

Volumn 128, Issue 12, 2006, Pages 4128-4135

  Pantazis, Dimitrios A ^b   McGrady, John E ^a  

^a UNIVERSITY OF GLASGOW   (United Kingdom)

^b UNIVERSITY OF YORK   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; ELECTRONIC STRUCTURE; MOLECULAR ORIENTATION; MOLECULAR STRUCTURE;

DOUBLET STATE; POLYMORPHISM; QUARTET STATES;

COBALT COMPOUNDS;

COBALT DERIVATIVE; NITROGEN;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; ENERGY; HIGH TEMPERATURE; MOLECULAR MODEL; ROTATION; STRUCTURE ANALYSIS; TEMPERATURE DEPENDENCE; X RAY ANALYSIS;

EID: 33645457232     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0581402     Document Type: Article

References (67)

1. (a) Bera, J. K.; Dunbar, K. R. Angew. Chem., Int. Ed. 2002, 41, 4453.
2. (b) Cotton, F. A. Inorg. Chem. 1998, 37, 5710.
3. (c) Berry, J. F.; Cotton, F. A.; Murillo, C. A. Organometallics 2004, 23, 2503.
4. (d) Lin, S.-Y.; Chen, I.-W. P.; Chen, C.-H.; Hsieh, M.-H.; Yeh, C.-Y.; Lin, T.-W.; Chen, Y.-H.; Peng, S.-M. J. Phys. Chem. B 2004, 108, 959.
5. (a) Peng, S.-M.; Wang, C.-C.; Jang, Y.-L.; Chen, Y.-H.; Li, F.-Y.; Mou, C.-Y.; Leung, M.-K. J. Magn. Magn. Mater. 2000, 209, 80.
6. (b) Yeh, C. Y.; Chiang, Y.-L.; Lee, G.-H.; Peng, S.-M. Inorg. Chem. 2002, 41, 4096.
7. (c) Shieh, S.-J.; Chou, C.-C.; Lee, G.-H.; Wang, C.-C.; Peng, S.-M. Angew. Chem., Int. Ed. Engl. 1997, 26, 56.
8. (d) Cotton, F. A.; Daniels, L. M.; Lu, T.; Murillo, C. A.; Wang, X. J. Chem. Soc., Dalton Trans. 1999, 517.
9. (e) Berry, J. F.; Cotton, F. A.; Lei, P.; Lu, T.; Murillo, C. A. Inorg. Chem. 2003, 42, 3534.
10. Aduldecha, S.; Hathaway, B. J. J. Chem. Soc., Dalton Trans. 1991, 993.
11. (a) Pyrka, G. J.; El-Mekki, M.; Pinkerton, A. A. J. Chem. Soc., Chem. Commun. 1991, 84.
12. (b) Wu, L.-P.; Field, P.; Morrissey, T.; Murphy, C.; Nagle, P.; Hathaway, B. J.; Simmons, C.; Thornton, P. J. Chem. Soc., Dalton Trans. 1991, 993.
13. Clérac, R.; Cotton, F. A.; Daniels, L. M.; Dunbar, K. R.; Murillo C. A.; Pascual, I. Inorg. Chem. 2000, 39, 748.
14. Sheu, J.-T.; Lin, C.-C.; Chao, I.; Wang, C.-C.; Peng, S.-M. J. Chem. Soc., Chem. Commun. 1996, 315.
15. (a) Yang, E.-C.; Cheng, M.-C.; Tsai, M.-S.; Peng, S.-M. J. Chem. Soc., Chem. Commun. 1994, 2377.
16. (b) Cotton, F. A.; Daniels, L. M.; Jordan, G. T., IV, J. Chem. Soc., Chem. Commun. 1997, 421.
17. (c) Cotton, F. A.; Daniels, L. M.; Jordan, G. T., IV; Murillo, C. A. J. Am. Chem. Soc. 1997, 119, 10377.
18. (d) Cotton, F. A.; Murillo, C. A.; Wang, X. J. Chem. Soc., Dalton Trans. 1999, 3327.
19. (e) Cotton, F. A.; Murillo, C. A.; Wang, X. Inorg. Chem. 1999, 38, 6294.
20. (f) Clérac, R.; Cotton, F. A.; Daniels, L. M.; Dunbar, K. R.; Kirschbaum, K.; Murillo, C. A.; Pinkerton, A. A.; Schultz, A. J.; Wang, X. J. Am. Chem. Soc. 2000, 122, 6226.
21. (g) Clérac, R.; Cotton, F. A.; Daniels, L. M.; Dunbar, K. R.; Murillo, C. A.; Wang, X. J. Chem. Soc., Dalton Trans. 2001, 386.
22. (h) Clérac, R.; Cotton, F. A.; Jeffery, S. P.; Murillo, C. A.; Wang, X. Inorg. Chem. 2001, 40, 1265.
23. (i) Clérac, R.; Cotton, F. A.; Daniels, L. M.; Dunbar, K. R.; Murillo, C. A.; Wang, X. Inorg. Chem. 2001, 40, 1256.
24. (j) Clérac, R.; Cotton, F. A.; Dunbar, K. R.; Lu, T.; Murillo, C. A.; Wang, X. J. Am. Chem. Soc. 2000, 122, 6226.
25. (k) Clérac, R.; Cotton, F. A.; Dunbar, K. R.; Lu, T.; Murillo, C. A.; Wang, X. Inorg. Chem. 2000, 39, 3065.
26. (l) Berry, J. F.; Cotton, F. A.; Murillo, C. A.; Roberts, B. K. Inorg. Chem. 2004, 43, 2277.
27. (a) Burgi, H. B. Inorg. Chem. 1973, 12, 2321.
28. (b) Stranger, R.; Smith, P. W.; Grey, I. E. Inorg. Chem. 1989, 28, 1271.
29. (c) McGrady, J. E.; Lovell, T.; Stranger, R. Inorg. Chem. 1997, 36, 3242.
30. (d) Wijnands, P. E. M.; Wood, J. S.; Reedijk, J.; Maaskant, W. J. A. Inorg. Chem. 1996, 35, 1214.
31. (e) Simmons, C. J.; Stratemeier, H.; Hanson, G. R.; Hitchman, M. A. Inorg. Chem. 2005, 44, 2753.
32. (a) Stohrer, W.-D.; Hoffmann, R. J. Am. Chem. Soc. 1972, 94, 779.
33. (b) Stohrer, W.-D.; Hoffmann, R. J. Am. Chem. Soc. 1972, 94, 1661.
34. (c) Jean, Y.; Lledos, A.; Burdett, J. K.; Hoffmann, R. J. Am. Chem. Soc. 1988, 110, 4506.
35. (d) Song, J.; Hall, M. B. Inorg. Chem. 1991, 30, 4433.
36. (e) Parkin, G. Chem. Rev. 1993, 93, 887.
37. (f) Parkin, G. Acc. Chem. Res. 1992, 25, 455.
38. (g) McGrady, J. E. Angew. Chem., Int. Ed. 2001, 39, 3077.
39. (h) Boatz, J. A.; Gordon, M. S. Organometallics 1996, 15, 2118.
40. (i) Nguyen, K. A.; Gordon, M. S.; Boatz, J. A. J. Am. Chem. Soc. 1994, 116, 9241.
41. (j) Pietsch, M. A.; Hall, M. B. J. Phys. Chem. 1994, 98, 11373.
42. (k) Filatov, M.; Shaik, S. J. Phys. Chem. A 2000, 104, 6628.
43. (a) Rohmer, M.-M.; Bénard, M. J. Am. Chem. Soc. 1998, 120, 9372.
44. (b) Rohmer, M.-M.; Strich, A.; Bénard, M.; Malrieu, J.-P. J. Am. Chem. Soc. 2001, 123, 9126.
45. (c) Rohmer, M.-M.; Bénard, M. Chem. Soc. Rev. 2001, 30, 340.
46. 2 state in Table 1 are almost identical to those reported by Rohmer and Bénard in ref 10a.
47. (a) Cotton, F. A.; Feng, X. Inorg. Chem. 1989, 28, 1180.
48. (b) Cotton, F. A.; Daniels, L. M.; Feng, X.; Maloney, D. J.; Matonic, J. H.; Murillo, C. A. Inorg. Chim. Acta 1997, 256, 291.
49. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
50. (b) Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
51. (a) Swart, M.; Groenhof, A. R.; Ehlers, A. W.; Lammertsma, K. J. Phys. Chem. A 2004, 108, 5479.
52. (b) Chang, C. H.; Boone, A. J.; Bartlett, R. J.; Richards, N. G. J. Inorg. Chem. 2004, 43, 458.
53. (c) Reiher, M.; Salomon, O.; Hess, B. A. Theor. Chem. Acc. 2001, 107, 48.
54. (d) Paulsen, H.; Duelund, L.; Winkler, H.; Toftlund, H.; Trautwein, A. X. Inorg. Chem. 2001, 40, 2201.
55. (e) Chen, G.; Espinosa-Perez, G.; Zentella-Dehesa, A.; Silaghi-Dumitrescu, I.; Lara-Ochoa, F. Inorg. Chem. 2000, 39, 3440.
56. (f) Harris, D.; Loew, G. H.; Kormornicki, A. J. Phys. Chem. A 1997, 101, 3959-3965.
57. Gruning, M.; Gritsenko, O. V.; van Gisbergen, S. J. A.; Baerends, E. J. J. Phys. Chem. A 2001, 105, 9211.
58. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
59. (b) Watson, M. A.; Handy, N. C.; Cohen, A. J. J. Chem. Phys. 2003, 119, 6475.
60. Van Voorhis, T.; Scuseria, G. E. J. Chem. Phys. 1998, 109, 400.
61. (a) Dai, D.; Whangbo, M.-H. J. Chem. Phys. 2001, 114, 2887.
62. (b) Dai, D.; Whangbo, M.-H. J. Chem. Phys. 2003, 118, 29.
63. 4B state (exact value 3.75) confirms the absence of significant spin contamination in this case.
64. ADF2004.01; Baerends, E. J.; et al. SCM: Amsterdam, 2004.
65. Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
66. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
67. Versluis, L.; Ziegler, T. J. Chem. Phys. 1988, 88, 322.