Reactivity of Cr+(6S,4D), Mn+(7S,5S), and Fe+(6D,4F): Reaction of Cr+, Mn+, and Fe+ with water

Journal of the American Chemical Society

Volumn 121, Issue 37, 1999, Pages 8549-8558

  Irigoras, Arantxa ^a   Fowler, Joseph E ^a   Ugalde, Jesus M ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHROMIUM; IRON; MANGANESE; METAL ION; METAL OXIDE; SCANDIUM; TITANIUM; VANADIUM; WATER;

ARTICLE; CHEMICAL REACTION; REACTION ANALYSIS; SPIN TRAPPING; THEORY; THERMODYNAMICS;

EID: 0033595560     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja984469u     Document Type: Article

References (49)

1. Schröder, D.; Schwarz, H. Angew. Chem., Int. Ed. Engl. 1995, 34, 1973.
2. Clemmer, D. E.; Aristov, N.; Armentrout, P. B. J. Phys. Chem. 1993, 97, 544-552.
3. Irigoras, A.; Fowler, J. E.; Ugalde, J. M.; J. Phys. Chem. A 1998, 102, 293; 1998, 102, 2252.
4. Irigoras, A.; Fowler, J. E.; Ugalde, J. M.; J. Phys. Chem. A 1998, 102, 293; 1998, 102, 2252.
5. Irigoras, A.; Fowler, J. E.; Ugalde, J. M. J. Am. Chem. Soc., in press.
6. Kang, H.; Beauchamp, J. L. J. Am. Chem. Soc. 1986, 108, 5663.
7. Kang, H.; Beauchamp, J. L. J. Am. Chem. Soc. 1986, 108, 7502.
8. Ryan, M. F.; Fiedler, A.; Schröder, D.; Schwarz, H. J. Am. Chem. Soc. 1995, 117, 2033.
9. Schröder, D.; Fiedler, A.; Ryan, M. F.; Schwarz, H. J. Phys. Chem. 1994, 98, 68.
10. Clemmer, D. E.; Chen, Y.-M.; Khan, F. A.; Armentrout, P. B. J. Phys. Chem. 1994, 98, 6522.
11. Schröder, D.; Schwarz, H.; Clemmer, D. E.; Chen, Y.-M.; Armentrout, P. B.; Baranov, V. I.; Bhme, D. K. Int. J. Mass. Specrom. Ion Processes 1997, 161, 175.
12. Fiedler, A.; Schröder, D.; Shaik, S.; Schwarz, H. J. Am. Chem. Soc. 1994, 116, 10734.
13. Danovich, D.; Shaik, S. J. Am. Chem. Soc. 1997, 119, 1773.
14. Filatov, M.; Shaik, S. J. Phys. Chem. A 1998, 102, 3835.
15. Irigoras, A.; Ugalde, J. M.; Lopez, X.; Sarasola, C. Can. J. Chem. 1996, 74, 1824-1829.
16. Becke, A. D.; Phys. Rev. A 1988, 38, 3098.
17. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
18. Sim, F.; Salahub, D. R.; Chim, S.; Dipuis, M. J. Chem. Phys. 1991, 95, 4317.
19. Godbout, N.; Salahub, D. R.: Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
20. Bauschlicher, C. W., Jr.; Ricca, A.; Partridge, H.; Langhoff, S. R. In Recent Advances in Density Functional Theory; Chong, D. P., Ed.; World Scientific Publishing Co.: Singapore, 1997; Part II.
21. Sodupe, M.; Branchadell, V.; Rosi, M.; Bauschlicher, C. W., Jr. J. Phys. Chem. A 1997, 101, 7854-7859.
22. Siegbahn, P. E. M. Electronic structure calculations for molecules containing transition metals. Adv. Chem. Phys. 1996, XCIlI.
23. Ricca, A.; Bauschlicher, C. W. J. Phys. Chem. 1994, 98, 12899.
24. Bauschlicher, C. W.; Maitre, P. J. Phys. Chem. 1995, 99, 3444.
25. Hartmann, M.; Clark, T.; van Eldik, R. J. Am. Chem. Soc. 1997, 119, 7843.
26. Pavlov, M.; Siegbahn, P. E. M.; Sandstrm, M. J. Phys. Chem. A 1998, 102, 219.
27. Schäfer, A.; Hurbert, C.; and Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
28. Wachters, A. I. J. Chem. Phys. 1970, 52, 1033.
29. Hay, P. J. J. Chem. Phys. 1971, 66, 4377.
30. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062.
31. Krishnan, J. S.; Binkley, J. S.; Seeger, P.v. R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
32. Frish, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Croslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94 (Revision A.1), Gaussian, Inc., Pittsburgh, PA, 1995.
33. Read, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
34. NBO Version 3.1: Glendening, A. E.; Read, A. E.; Carpenter, J. E.; Weinhold, F.
35. Rosi, M.; Bauschlicher, C. W. J. Chem. Phys. 1989, 90 (12), 7264; 1990, 92 (3), 1876.
36. Rosi, M.; Bauschlicher, C. W. J. Chem. Phys. 1989, 90 (12), 7264; 1990, 92 (3), 1876.
37. Ricca, A.; Bauschlicher, C. W. Theor. Chim. Acta 1995, 92, 123.
38. Ricca, A.; Bauschlicher, C. W. J. Phys. Chem. 1995, 99, 9003.
39. Magnusson, E.; Moriarty, N. W. J. Comput. Chem. 1993, 14 (8), 961.
40. Trachtman, M.; Markham, G. D.; Glusker, J. P.; George, P.; Bock, C. W. Inorg. Chem. 1998, 37, 4421.
41. Dalleska, N. F.; Honma, K.; Sunderlin, L. S. Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 3519.
42. Magnera, T. F.; David, D. E.; Michl, J. J. Am. Chem. Soc. 1989, 111, 4100.
43. Marinelli, P. J.; Squires, R. R. J. Am. Chem. Soc. 1989, 111, 4101.
44. Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W. J. Phys. Chem. 1996, 100, 6236.
45. Moore, C. E. Atomic Energy Levels; National Bureau of Standards: Washington, DC, 1952; Natural Bureau of Standards Circular, 1959; pp 2, 3, 467.
46. (a) Chase, M. W.; Davies, C. A.; Downey, J. R.; Frurip, D. J.; McDonald, R. A.; Syvened, A. N. J. Phys. Chem. Ref. Data 1985, 14, Suppl. No. 1 (JANAF tables).
47. (b) Gurvich, L. V.; Veyts, I. V.; Alcock, C. B. Thermodynamic Properties of Individual Substances, 4th ed.; Hemisphere: New York, 1989; Vol. I, Part 2.
48. (c) Armentrout, P. B. In Gas-Phase Inorganic Chemistry; Russell, D. H., Ed.; Plenum Press: New York, 1989; p 1.
49. (d) Armentrout, P. B.; Kickel, B. L. In Organometallic Ion Chemistry; Freiser B. S., Ed.; Kluwer: Dordrecht, The Netherlands, 1996; p 1.