Activation of C 2H 6 and C 3H 8 by gas-phase Mo +: Potential energy surfaces and reaction mechanisms

Organometallics

Volumn 26, Issue 23, 2007, Pages 5486-5500

  Armentrout, P B ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

C-C BOND ACTIVATION PROCESSES; ION BEAM MASS SPECTROMETRY; PROPANE SYSTEMS; SPHERICAL ORBITAL;

ACTIVATION ANALYSIS; CHEMICAL BONDS; ION BEAMS; MASS SPECTROMETRY; POTENTIAL ENERGY SURFACES; REACTION KINETICS;

MOLYBDENUM COMPOUNDS;

EID: 36249029361     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om700578q     Document Type: Article

References (47)

1. Armentrout, P. B. Organometallics 2007, 26, 5473.
2. Schilling, J. B.; Beauchamp, J. L. Organometallics 1988, 7, 194.
3. Armentrout, P. B. J. Phys. Chem. A 2006, 110, 8327-8338.
4. van Koppen, P. A. M.; Brodbelt-Lustig, J.; Bowers, M. T.; Dearden, D. V.; Beauchamp, J. L.; Fisher, E. R.; Armentrout, P. B. J. Am. Chem. Soc. 1990, 112, 5663;
5. 1991, 113, 2359.
6. van Koppen, P. A. M; Bowers, M. T.; Fisher, E. R.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 3780.
7. van Koppen, P. A. M.; Bowers, M. T.: Haynes, C. L.; Armentrout, P. B. J. Am. Chem. Soc. 1998, 120, 5704.
8. Haynes, C. L.; Fisher, E. R.; Armentrout, P. B. J. Phys. Chem. 1996, 100, 18300.
9. Noll, R. J.; Yi, S. S.; Weisshaar, J. C. J. Phys. Chem. 1998, 102, 386.
10. Perry, J. K. Ph.D. Thesis, Caltech, 1994.
11. Holthausen, M. C.; Fiedler, A.; Schwarz, H.; Koch, W. J. Phys. Chem. 1996, 100, 6236.
12. Holthausen, M. C.; Koch, W. Helv. Chim. Acta 1996, 79, 1939.
13. Holthausen, M. C.; Koch, W. J. Am. Chem. Soc. 1996, 118, 9932.
14. Yi, S. S.; Blomberg, M. R. A.; Siegbahn, P. E. M.; Weisshaar, J. C. J. Phys. Chem. 1998, 102, 395.
15. Blomberg, M. R. A.; Siegbahn, P. E. M.; Svensson, M. J. Phys. Chem. 1994, 98, 2062.
16. Chen, Y.-M.; Armentrout, P. B. J. Phys. Chem. 1995, 99, 10775.
17. Chen, Y.-M.; Armentrout, P. B. J. Am. Chem. Soc. 1995, 117, 9291.
18. Armentrout, P. B. In Organometallic Bonding and Reactivity; Brown, J. M., Hofmann, P., Eds.; Topics in Organometallic Chemistry, Vol. 4; Springer-Verlag: Berlin, 1999; pp 1-45.
19. Georgiadis, R.; Armentrout, P. B. Int. J. Mass Spectrom. Ion Processes 1989, 89, 227-247.
20. Fisher, E. R.; Armentrout, P. B. J. Am. Chem. Soc. 1992, 114, 2039-2049.
21. Fisher, E. R.; Armentrout, P. B. J. Am. Chem. Soc. 1992, 114, 2049-2055.
22. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
23. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
24. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross. J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas. O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong. M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.02; Gaussian, Inc.: Wallingford, CT, 2004.
26. Foresman, J. B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian: Pittsburgh, 1996.
27. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1995, 82, 299.
28. The basis sets used for Mo were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 10/29/02, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830.
29. Holthausen, M. C.; Heinemann, C.; Cornehl, H. H.; Koch, W.; Schwarz, H. J. Chem. Phys. 1995, 102, 4931.
30. Holthausen, M. C.; Mohr, M.; Koch. W. Chem. Phys. Lett. 1995, 240, 245.
31. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
32. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
33. Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss H. Theor. Chim. Acta 1990, 77, 123.
34. Moore, C. E. Atomic Energy Levels; NSRDS-NBS 35, 1971; Vol. III, p 1.
35. For, reviews, see: Armentrout, P. B. In Selective Hydrocarbon Activation: Principles and Progress; Davies, J. A., Watson, P. L., Greenberg, A., Liebman, J. F., Eds.: VCH: New York, 1990; p 467.
36. Armentrout, P. B. In Gas Phase Inorganic Chemistry; Russell, D. H., Ed.; Plenum: New York, 1989; p 1.
37. Armentrout, P. B.; Beauchamp, J. L. Acc Chem. Res. 1989, 22, 315.
38. Armentrout, P. B. Science 1991, 257, 175.
39. Armentrout, P. B. Annu. Rev. Phys. Chem. 1990, 41, 313.
40. Schilling, J. B.; Goddard, W. A., III; Beauchamp. J. L. J. Am. Chem. Soc. 1987, 109, 5565.
41. Pettersson, L. G. M.; Bauschlicher, C. W.. Jr.; Langhoff, S. R.; Partridge, H. J. Chem. Phys. 1987, 87, 481.
42. Siegbahn, P. E. M.; Blomberg, M. R. A.; Svensson, M. Chem. Phys. Lett. 1994, 223, 35.
43. Langhoff, S. R.; Pettersson, L. G. M.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1987, 86, 268.
44. Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H.; Barnes, L. A. J. Chem. Phys. 1989, 91, 2399.
45. Balasubramanian, K. J. Chem. Phys. 1990, 93, 8061.
46. Rosi, M.; Bauschlicher, C. W., Jr.; Langhoff, S. R.; Partridge, H. J. Phys. Chem. 1990, 94, 8656.
47. Das, K. K.; Balasubramanian, K. J. Chem. Phys. 1989, 91, 6254.