Redox properties of the diatomic bare iron chalcogenides FeO and FeS in the gas phase

Chemistry - A European Journal

Volumn 2, Issue 10, 1996, Pages 1230-1234

  Harvey, Jeremy N ^a   Heinemann, Christoph ^a   Fiedler, Andreas ^a   Schröder, Detlef ^a   Schwarz, Helmut ^a  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Ab initio calculations; Iron oxide; Iron sulfide; Mass spectrometry

Indexed keywords

AB INITIO CALCULATIONS; DIATOMIC SPECIES; DICATIONS; ELECTRON-TRANSFER; FACILE REDUCTION; IRON CHALCOGENIDES; IRON SULFIDE; REDOX PROPERTY;

CALCULATIONS; CHALCOGENIDES; IRON; MASS SPECTROMETRY;

IRON OXIDES;

EID: 0000654326     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.19960021008     Document Type: Article

References (40)

1. R. J. P. Williams, Nature 1990, 343, 213.
2. W. Kaim, B. Schwederski, Bioanorganische Chemie, Teubner, Stuttgart, 1991.
3. a) R. Srinivas, D. Sülzle, T. Weiske, H. Schwarz, Int. J. Mass Spectrom. Ion Processes 1991, 107, 368.
4. b) R. Srinivas, D. Sülzle, W. Koch, C. H. DePuy, H. Schwarz, J. Am. Chem. Soc. 1991, 113, 5970.
5. D. Schröder, A. Fiedler, J. Schwarz, H. Schwarz, Inorg. Chem. 1994, 33, 5094.
6. M. M. Kappes, R. H. Staley, J. Am. Chem. Soc. 1981, 103, 1286.
7. M. L. Langford, D. P. Almeida, F. M. Harris, Int. J. Mass Spectrom. Ion Processes 1990, 98, 147.
8. K. Lammertsma, P. von R. Schleyer, H. Schwarz, Angew. Chem., Int. Ed. Engl. 1989, 28, 1321.
9. a) C. E. Moore, Atomic Energy Levels, National Bureau of Standards, Washington D. C., 1949.
10. b) M. W. Chase, Jr., C. A. Davies, J. R. Downey, Jr., D. J. Frurip, R. A. McDonald, A. N. Syverud, J. Phys. Chem. Rev. Data 1985, 14, Suppl. 1 (JANAF Thermochemical Tables).
11. c) S. G. Lias, J. E. Bartmess, J. F. Liebman, J. L. Holmes, R. D. Levin, W. G. Mallard, J. Phys. Chem. Ref. Data 1988, 17, Suppl. 1.
12. d) J. E. Bartmess, NIST Negative Ion Energetics Database, Version 3.01, Standard Reference Database 19B, National Institute of Standards, 1993.
13. C. Heinemann, D. Schröder, H. Schwarz, J. Phys. Chem. 1995, 99, 16195.
14. 2+ is practically not formed upon charge stripping of the corresponding mono cation; see ref. [4].
15. N. Goldberg, H. Schwarz, Acc. Chem. Res. 1994, 27, 347.
16. a) K. Eller, H. Schwarz, Int. J. Mass Spectrom. Ion Processes 1989, 93, 243.
17. b) K. Eller, W. Zummack, H. Schwarz, J. Am. Chem. Soc. 1990, 112, 621.
18. B. S. Freiser, Talanta 1982, 32, 697.
19. N. Zhang, Y. Matsuo, M. Takami, Chem. Phys. Lett. 1995, 244, 133.
20. R. A. Forbes, F. H. Laukien, J. Wronka, Int. J. Mass Spectrom. Ion Processes 1988, 83, 23.
21. MOLPRO 96 is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from: J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, and R. Lindh.
22. H.-J. Werner, P. J. Knowles, Theor. Chim. Acta 1990, 78, 175.
23. H.-J. Werner, P. J. Knowles, J. Chem. Phys. 1985, 82, 5053.
24. R. Pou-Amerigo, M. Merchon, P.-O. Widmark, B. O. Roos, unpublished results.
25. P.-O. Widmark, B. J. Persson, B. O. Roos, Theor. Chim. Acta 1991, 79, 419.
26. N. Zhang, T. Hayase, H. Kawamata, K. Nakao, A. Nakajima, K. Kaya, J. Chem. Phys. 1996, 104, 3413.
27. T. J. MacMahon, T. C. Jackson, B. S. Freiser, J. Am. Chem. Soc. 1989, 111, 421.
28. J. Drowart, A. Pattoret, S. Smoes, Proc. Brit. Ceram. Soc. 1967, 8, 67.
29. M. M. Bursey, Mass Spectrom. Rev. 1990, 9, 555.
30. Owing to thermal contributions, slightly endothermic reactions (< 0.2 eV) may also occur to a certain extent under FTICR conditions, see: G. Bouchoux, J. Y. Salpin, D. Leblanc, Int. J. Mass Spectrom. Ion Processes 1996, 153, 37.
31. P. B. Armentrout, B. M. Kickel, in: Organometallic Ion Chemistry (Ed.: B. S. Freiser), Kluwer, Dordrecht, 1996, p. 1.
32. D. Schröder, H. Florencio, W. Zummack, H. Schwarz, Helv. Chim. Acta 1992, 75, 1792.
33. a) M. Krauss, W. J. Stevens, J. Chem. Phys. 1985, 82, 5584.
34. b) C. W. Bauschlicher, Jr., S. R. Langhoff, A. Komornicki, Theor. Chim. Acta 1990, 77, 263.
35. a) A. Fiedler, D. Schröder, S. Shaik, H. Schwarz, J. Am. Chem. Soc. 1994, 116, 10734.
36. b) S. Shaik, D. Danovich, A. Fiedler, D. Schröder, H. Schwarz, Helv. Chim. Acta 1995, 78, 1393.
37. For the triplet states, the points on this surface at r = 2.25, 2.45, and 2.65 Å, respectively, are estimates, as explained in the text.
38. T. C. Jackson, B. S. Freiser, J. Am. Chem. Soc. 1986, 72, 169.
39. S. McCullough-Catalano, C. B. Lebrilla, J. Am. Chem. Soc. 1993, 115, 1441, and references therein.
40. E. Babini, I. Bertini, M. Borsari, F. Capozzi, A. Dikiy, L. D. Eltis, C. Luchinat, J. Am. Chem. Soc. 1996, 118, 75.