Theoretical characterization of stable η1-N2O-, η2-N2O-, η1-N2-, and η2-N2-bound species: Intermediates in the addition reactions of nitrogen hydrides with the pentacyanonitrosylferrate(II) ion

Inorganic Chemistry

Volumn 42, Issue 16, 2003, Pages 4873-4880

  Olabe, José A ^a   Estiú, Guillermina L ^b  

^a UNIVERSIDAD DE BUENOS AIRES   (Argentina)

^b FACULTAD DE CIENCIAS EXACTAS   (Argentina)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; AZIDE; FERROUS ION; HYDRAZINE; HYDROXYLAMINE; NITROGEN; NITROUS OXIDE; PENTACYANONITROSYLFERRATE(II); UNCLASSIFIED DRUG;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL CALCULATION; ISOMER; MOLECULAR STABILITY; REACTION ANALYSIS;

EID: 0043166442     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic0261880     Document Type: Article

References (64)

1. Richter-Addo, G. B.; Legzdins, P. Metal Nitrosyls; Oxford University Press: New York, 1992.
2. McCleverty, J. A. Chem. Rev. 1979, 79, 53-76.
3. Stamler, J. S.; Singel, D. J.; Loscalzo, J. Science 1992, 258, 1898-1902.
4. Bottomley, F. In Reactions of Coordinated Ligands: Braterman, P. S., Ed.; Plenum: New York, 1985; Vol. 2, pp 115-222.
5. Lorkovic, I. M.; Ford, P. C. Chem. Rev. 2002, 102, 993-1018.
6. Roncaroli, F.; Ruggiero, M. E.; Franco, D. W.; Estid, G. L.; Olabe, J. A. Inorg. Chem. 2002, 41, 5760-5769.
7. (a) Chevalier, A. A.; Gentil, L. A.; Amorebieta, V. T.; Gutiérrez, M. M.; Olabe, J. A. J. Am. Chem. Soc. 2000, 122, 11238-11239.
8. (b) Gutiérrez, M. M.; Amorebieta, V. T.; Estiú, G. L.; Olabe, J. A. J. Am. Chem. Soc. 2002, 124, 10307-10319.
9. Wolfe, S. K.; Andrade, C.; Swinehart, J. H. Inorg. Chem. 1974, 13, 2567-2572.
10. (a) Katz, N. E.; Blesa, M. A.; Olabe, J. A.; Aymonino, P. J. J. Inorg. Nucl. Chem. 1980, 42, 581-585.
11. (b) Maciejowska, I.; Stasicka, Z.; Stochel, G.; van Eldik, R. J. Chem. Soc., Dalton Trans. 1999, 3643-3649.
12. (c) Kenney, D. J.; Flynn, T. P.; Gallini, J. B. J. Inorg. Nucl. Chem. 1961, 20, 75.
13. Trogler, W. C. Coord. Chem. Rev. 1999, 187, 303-327.
14. Bradic, Z.; Pribanic, M.; Asperger, S. J. Chem. Soc., Dalton Trans. 1975, 353-356.
15. (a) Averill, B. A. Chem. Rev. 1996, 96, 2951-2964.
16. (b) Hollocher, T. C. In Nitric Oxide Principles and Actions; Lancaster, J., Jr., Ed.; Academic Press: New York, 1996.
17. Kim, C. H.; Hollocher, T. C. J. Biol. Chem. 1984, 259, 2092-2099.
18. (a) Macartney, D. H. Rev. Inorg. Chem. 1988, 9, 101-151.
19. (b) Baraldo, L. M.; Forlano, P.; Parise, A. R.; Slep, L. D.; Olabe, J. A. Coord. Chem. Rev. 2001, 219-221, 881-921.
20. Carducci, M. D.; Pressprich, M. R.; Coppens, P. J. Am. Chem. Soc. 1997, 119, 2669-2678.
21. Fomitchev, D. V.; Bagley, K. A.; Coppens, P. J. Am. Chem. Soc. 2000, 122, 532-533.
22. Coppens, P.; Novozhilova, I.; Kovalevsky, A. Chem. Rev. 2002, 102, 861-884.
23. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratman, 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.; Baboul, A. G.; Stefanov, B. B.; Liu, C.; 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.; Gonzales, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian: Pittsburgh, PA, 1998.
24. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
25. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785-789.
26. Casida, M. E.; Jamorski, C.; Casida, K. C.; Salahub, D. R. J. Chem. Phys. 1998, 108, 4439-4449.
27. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218-8224.
28. Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098-16104.
29. (a) Gorelsky, S. I.; Lever, A. B. P. Int. J. Quantum Chem. 2000, 80, 636-645.
30. (b) Delley, B.; Schefer, J.; Woike, Th. J. Chem. Phys. 1997, 107, 10067-10074.
31. (c) Boulet, P.; Buchs, M.; Chermette, H.; Daul, C.; Gilardoni, F.; Rogemond, F.; Schlapfer, C. W.; Weber, J. J. Phys. Chem. A 2001, 105, 8991-8998.
32. (a) Douglas, P. G.; Feltham, R. D.; Metzger, H. G. J. Am. Chem. Soc. 1971, 93, 84-90.
33. (b) Bottomley, F.; Kiremire, E. M. R. J. Chem. Soc., Dalton Trans. 1977, 1125-1131.
34. Rock, P. A.; Swinehart, J. H. Inorg. Chem. 1966, 5, 1078-1079.
35. (a) Johnson, M. D.; Wilkins, R. G. Inorg. Chem. 1984, 23, 231-235.
36. (b) Schwane, J. D.; Ashby, M. T. J. Am. Chem. Soc. 2002, 124, 6822-6823.
37. Andrade, C.; Swinehart. J. H. Inorg. Chem. 1972, 11, 648-650.
38. Bottomley, F.; Brooks, W. V. F.; Paez, D. E.; White, P. S.; Mukaida, M. J. Chem. Soc., Dalton Trans. 1983, 2465-2472.
39. In the reactions of NP with azide and hydroxylamine, the absorbance changes at 510 and 440 nm, respectively, are probably not related to the evolution of the adduct intermediates. Fast coordination of excess nucleophile into the aqua ion and further reactions (aquation of the azide or hydroxylamine complexes or disproportionation of the hydroxylamine-bound product) are possible complicating features. Nevertheless, the measured rate constants in both cases seem to reflect the slow adduct-formation processes, through the measurement of products arising in fast reactions occurring afterward (cf. ref 8),
40. Heaton, B. T.; Jacob, C.; Page, P. Coord. Chem. Rev. 1996, 154, 193-229.
41. Wieghardt, K. Adv. Inorg. Bioinorg. Mech. 1984, 2, 213-274.
42. Nakamoto, K, Infrared and Raman Spectra of Inorganic and Coordination Compounds, 4th ed.; Wiley: New York, 1986.
43. Westcott, B. L.; Enemark, J. H., in Inorganic Electronic Structure and Spectroscopy, Volume II: Applications and Case Studies; Solomon, E. I., Lever, A. B. P., Eds.; Wiley: New York, 1999; pp 403-450.
44. Douglas, P. G.; Feltham, R. D. J. Am. Chem. Soc. 1972, 94, 5254-5258.
45. Stanbury, D. M. Prog. Inorg. Chem. 1998, 47, 511-561.
46. Bottomley, F.; Crawford, J. R. J. Am. Chem. Soc. 1972, 94, 9092-9095.
47. Perrott, J. R.; Stedman, G.; Uysal, N. J. Chem. Soc., Dalton Trans. 1976, 2058-2064.
48. Bottomley, F.; Clarkson, S. G.; Tong, S. B. J. Chem. Soc., Dalton Trans. 1974, 2344-2346.
49. (a) Armor, J. N.; Taube, H. J. Am. Chem. Soc. 1969, 91, 6874-6876.
50. (b) Bottomley, F.; Brooks, W. V. F. Inorg. Chem. 1977, 16, 501-502.
51. (c) Tuan, D. F.; Hoffmann, R. Inorg. Chem. 1985, 24, 871-876.
52. (a) Ford, P. C. Coord. Chem. Rev. 1970, 5, 75-99.
53. (b) Taube, H. Pure Appl. Chem. 1979, 51, 901-912.
54. Hidai, M.; Mizobe, Y. In Reactions of Coordinated Ligands; Braterman, P. S., Ed.; Plenum Publ. Corp.; New York, 1989; Vol. 2, pp 53-114.
55. Leigh, G. J. Sci. Prog. (Northwood, U.K.) 1989, 73, 389-412.
56. 3 in aqueous medium.
57. (a) Bottomley, F.; Mukaida, M. J. Chem. Soc., Dalton Trans. 1982, 1933-1937.
58. (b) Coe, B. J.; Meyer, T. J.; White, P. S. Inorg. Chem. 1995, 14, 593-602.
59. (a) Miller, F. J.; Meyer, T. J. J. Am. Chem. Soc. 1971, 93, 1294.
60. (b) Adeyemi, S. A.; Miller, F. J.; Meyer, T. J. Inorg. Chem. 1972, 11, 994-999.
61. 2+40
62. Hammert, A.; Klapotke, T. M.; Noth, H.; Warchhold, M.; Holl, G.; Kaiser, M.; Ticmanis, U. Inorg. Chem. 2001, 40, 3570-3575.
63. Strout, D. L. J. Phys. Chem. A 2002, 106, 816-818.
64. Lee, E. P. F.; Dyke, J. M.; Claridge, R. P. J. Phys. Chem. A 2002, 106, 8680-8695 and references therein.