Alkane oxidation by VO2+ in the gas phase: A unique dependence of reactivity on the chain length

Organometallics

Volumn 22, Issue 19, 2003, Pages 3933-3943

  Engeser, Marianne ^a   Schlangen, Maria ^a   Schröder, Detlef ^a   Schwarz, Helmut ^a   Yumura, Takashi ^b   Yoshizawa, Kazunari ^b  

^a TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^b KYUSHU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DEHYDROGENATION; MASS SPECTROMETRY; NUMERICAL METHODS; OXIDATION; PARAFFINS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; PROPANE; REACTION KINETICS;

ALKANE OXIDATION; GAS PHASE; POTENTIAL ENERGY SURFACE; REACTIVITY; VANADIUM OXIDE;

ORGANOMETALLICS;

EID: 0141842540     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om030353h     Document Type: Article

References (41)

1. Centi, G.; Cavani, F.; Trifiro, F. Selective Oxidation by Heterogeneous Catalysis; Kluwer Academic/Plenum Publishers: New York, 2001.
2. For a whole issue dedicated exclusively to this topic, see: Appl. Catal. A 1997, 157.
3. Chen, B.; Munson, E. J. J. Am. Chem. Soc. 2002, 124, 1638-1652.
4. Jackson, T. C.; Carlin, T. J.; Freiser, B. S. J. Am. Chem. Soc. 1986, 108, 1120-1126.
5. Bell, R. C.; Zemski, K.A.; Kerns, K. P.; Deng, H. T.; Castleman, A. W. J. Phys. Chem. A 1998, 102, 1733-1742.
6. Zemski, K. A.; Justes, D. R.; Castleman, A. W. J. Phys. Chem. A 2001, 105, 10237-10245.
7. Schröder, D.; Engeser, M.; Brönstrup, M.; Daniel, C.; Spandl, J.; Hartl, H. Int. J. Mass Spectrom., in press.
8. Harvey, J. N.; Diefenbach, M.; Schröder, D.; Schwarz, H. Int. J. Mass Spectrom. 1999, 182/183, 85-97.
9. Eller, K.; Schwarz, H. Int. J. Mass Spectrom. Ion Processes 1989, 93, 243-257.
10. Engeser, M.; Schröder, D.; Weiske, T.; Schwarz H. J. Phys. Chem. A 2003, 107, 2855-2859.
11. Forbes, R. A.; Laukien, F. H.; Wronka, J. J. Int. J. Mass Spectrom. Ion Processes 1988, 83, 23.
12. Schröder, D.; Schwarz, H.; Clemmer, D. E.; Chen, Y.-M.; Armentrout, P. B.; Baranov, V. I.; Böhme, D. K. Int. J. Mass Spectrom. Ion Processes 1997, 161, 175-191.
13. Bartmess, J. E.; Georgiadis, R. M. Vacuum 1983, 33, 149-156.
14. Brown, J. R.; Schwerdtfeger, P.; Schröder, D.; Schwarz, H. J. Am. Soc. Mass Spectrom. 2002, 13, 485-492.
15. Su, T. J. Chem. Phys. 1988, 89, 5355, and references therein.
16. Burnier, R. C.; Cody, R. B.; Freiser, B. S. J. Am. Chem. Soc. 1982, 104, 7435-7441.
17. Cody, R. B.; Freiser, B. S. Int. J. Mass Spectrom. Ion Phys. 1982, 41, 199-204.
18. Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
19. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
20. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623-11627.
21. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
22. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A.; Stratmann, 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.; Stefanov, B. B.; Liu, G.; 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.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98; Gaussian Inc.: Pittsburgh, PA, 1998.
23. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200-1211.
24. Baker, J.; Muir, M.; Andzelm, J.; Scheiner, A. In Chemical Applications of Density-Functional Theory; Laird, B. B., Ross, R. B., Ziegler, T., Eds.; ACS Symposium Series 629; American Chemical Society: Washington, DC, 1996.
25. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033-1036.
26. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062-1065.
27. Raghavachari, K.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
28. Koyanagi, G. K.; Bohme, D. K.; Kretzschmar, I.; Schröder, D.; Schwarz, H. J. Phys. Chem. A 2001, 105, 4259-4270.
29. Eller, K.; Schwarz, H. Chem. Rev. 1991, 91, 1121-1177.
30. Burnier, R. C.; Byrd, G. D.; Carlin, T. J.; Wiese, M. B.; Cody, R. B.; Freiser, B. S. Lect. Notes Chem. 1982, 31, 98-118.
31. Derrick, P. J.; Donchi, K. F. In Comprehensive Chemical Kinetics; Bamford, C. H., Tipper, C. F. H., Eds.; Elsevier: New York, 1983; Vol. 24, pp 53-247.
32. Trage, C.; Zummack, W.; Schröder, D.; Schwarz, H. Angew. Chem. 2001, 113, 2780
33. Trage, C.; Zummack, W.; Schröder, D.; Schwarz, H. Angew. Chem., Int. Ed. 2001, 40, 2708.
34. Loos, J.; Schröder, D.; Zummack, W.; Schwarz, H. Thissen, R.; Dutuit, O. Int. J. Mass Spectrom. 2002, 214, 105.
35. Trage, C.; Schröder, D.; Schwarz, H. Organometallics 2003, 22, 693-707.
36. Schwarz, H. Top. Curr. Chem. 1981, 97, 1-31.
37. Gracia, L.; Sambrano, J. R.; Safont, V. S.; Calatayud, M.; Beltran, A.; Andres, J. J. Phys. Chem. A 2003, 107, 3107-3120.
38. 2 (n ≥ 3), see: Kang, H.; Beauchamp, J. L. J. Am. Chem. Soc. 1986, 108, 7502-7509.
39. Schröder, D.; Shaik, S.; Schwarz, H. Acc. Chem. Res. 2000, 33, 139-145.
40. Rue, C.; Armentrout, P. B.; Kretzschmar, I.; Schröder, D.; Harvey, J. N.; Schwarz, H. J. Chem. Phys. 1999, 110, 7858.
41. Efficiency relative to the gas-kinetic collision rate calculated according to: Su, T. J. Chem. Phys. 1988, 89, 5355-5356.