Theoretical investigation of the decarbonylation of acetaldehyde by Fe + and Cr+

ChemPhysChem

Volumn 7, Issue 6, 2006, Pages 1345-1354

  Zhao, Lianming ^a   Guo, Wenyue ^a   Zhang, Rongrong ^a   Wu, Shujuan ^a   Lu, Xiaoqing ^a  

^a CHINA UNIVERSITY OF PETROLEUM   (China)

Author keywords

Density functional calculations; Structure elucidation; Thermodynamics; Transition metals; Transition state

Indexed keywords

ACETALDEHYDE; COBALT COMPOUNDS; DENSITY FUNCTIONAL THEORY; KINETIC ENERGY; KINETICS; POTENTIAL ENERGY; QUANTUM CHEMISTRY; REACTION INTERMEDIATES; THERMODYNAMICS; TRANSITION METALS;

HIGH-ENERGY BARRIERS; SPIN-ORBIT COUPLINGS; STRUCTURE ELUCIDATION; THEORETICAL INVESTIGATIONS; THEORETICAL METHODS; THEORETICAL STUDY; THERMOCHEMICAL DATA; TRANSITION STATE;

CHROMIUM COMPOUNDS;

EID: 33745378114     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200500720     Document Type: Article

References (59)

1. K. Eller, H. Schwarz, Chem. Rev. 1991, 91, 1121-1177.
2. R. H. Schultz, J. L. Elkind, P. B. Armentrout, J. Am. Chem. Soc. 1988, 110, 411-423.
3. R. Tonkyn, M. Ronan, J. C. Weisshaar, J. Phys. Chem. 1988, 92, 92-102.
4. P. A. M. van Koppen, J. Brodbelt-Lustig, M. T. Bowers, D. V. Dearden, J. Am. Chem. Soc. 1991, 113, 2359-2369.
5. P. A. M. van Koppen, M. T. Bowers, E. R. Fisher, P. B. Armentrout, J. Am. Chem. Soc. 1994, 116, 3780-3791.
6. P. A. M. van Koppen, M. T. Bowers, C. L. Haynes, P. B. Armentrout, J. Am. Chem. Soc. 1998, 120, 5704-5712.
7. M. R. Sievers, L. M. Jarvis, P. B. Armentrout, J. Am. Chem. Soc. 1998, 120, 1891-1899.
8. S. Bärsch, D. Schröder, H. Schwarz, J. Phys. Chem. A 2001, 105, 2005-2014.
9. P. A. M. van Koppen, J. Brodbelt-Lustig, M. T. Bowers, D. V. Dearden, J. Am. Chem. Soc. 1991, 113, 2359-2369.
10. M. C. Holthausen, A. Fiedler, H. Schwarz, W. Koch, J. Phys. Chem. 1996, 100, 6236-6242.
11. M. C. Holthausen, W. Koch, J. Am. Chem. Soc. 1996, 118, 9932-9940.
12. N. Jiang, D. Zhang, Chem. Phys. Lett. 2002, 366, 253-259.
13. D. Zhang, C. Liu, W. Bian, J. Phys. Chem. A 2003, 107, 8955-8960.
14. D. Zhang, C. Liu, S. Bi, S. Yuan, Chem. Eur. J. 2003, 9, 484-501.
15. M. Alcamí A. Luna, O. Mó, and M. Yáñez, J. Phys. Chem. A 2004, 108, 8367-8372.
16. C. W. Bird, Transition Metal Intermediates in Organic Synthesis, Academic Press, New York, 1967, p. 239.
17. J. Tsuji, K. Ohno, Tetrahedron Lett. 1965, 6, 3969-3971.
18. J. McCarty, J. Falconer, R. J. Madix, J. Catal. 1973, 30, 235-249.
19. R. R. Corderman, J. L. Beauchamp, J. Am. Chem. Soc. 1976, 98, 5700-5702.
20. J. L. Beauchamp, A. E. Stevens, R. R. Corderman, Pure Appl. Chem. 1979, 51, 967-978.
21. R. C. Burnler, G. D. Byrd, B. S. Freiser, J. Am. Chem. Soc. 1981, 103, 4360-4367.
22. L. F. Halle, W. E. Crowe, P. B. Armentrout, J. L. Beauchamp, Organometallics 1984, 3, 1694-1706.
23. D. M. Sonnenfroh, J. M. Farrar, J. Am. Chem. Soc. 1986, 108, 3521-3522.
24. L. M. Zhao, R. R. Zhang, W. Y. Guo, S. J. Wu, X. Q. Lu, Chem. Phys. Lett. 2005, 414, 28-33.
25. A. D. Becke, J. Chem. Phys. 1993, 98, 1372-1377.
26. a) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789;
27. b) The Challenge of d and f Electrons (Ed.: D. R. Salahub, M. C. Zerner), ACS, Washington, D.C., 1989;
28. c) R. G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
29. M. J. Frisch, J. A. Pople, J. S. Binkley, J. Chem. Phys. 1984, 80, 3265-3269.
30. C. C. Wang, T. H. Tang, Y. Wang, J. Phys. Chem. A 2000, 104, 9566-9572.
31. I. Pápai, G. Schubert, Y. Hannachi, J. Mascetti, J. Phys. Chem. A 2002, 106, 9551-9557.
32. Y. Dobrogorskaya, J. Mascetti, I. Pápai, A. Nemukhin, Y. Hannachi, J. Phys. Chem. A 2003, 107, 2711-2715.
33. Q. Zhang, M. T. Bowers, J. Phys. Chem. A 2004, 108, 9755-9761.
34. a) G. D. Purvis, R. J. Bartlett, J. Chem. Phys. 1982, 76, 1910-1918;
35. b) G. E. Scuseria, C. L. Janssen, H. F. Schaefer III, J. Chem. Phys. 1988, 89, 7382-7387;
36. c) G. E. Scuseria, H. F. Schaefer III, J. Chem. Phys. 1989, 90, 3700-3703.
37. a) T. Shimanouchi, Tables of Molecular Vibrational Frequencies, National Bureau Standards, Washington D.C., 1972;
38. b) D. E. Milligan, M. E. Jacox, J. Chem. Phys. 1969, 51, 277-288.
39. a) E. D. Glendening, A. E. Reed, J. E. Carpenter, F. Weinhold, NBO Version 3.1;
40. b) A. E. Reed, L. A. Curtiss, F. Weinhold, Chem. Rev. 1988, 88, 899-926;
41. c) J. P. Foster, F. Weinhold, J. Am. Chem. Soc. 1980, 102, 7211-7218.
42. C. Gonzalez, H. B. Schlegel, J. Phys. Chem. 1990, 94, 5523-5527.
43. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian 03 (revision B.05), Gaussian, Inc., Pittsburgh, PA, 2003.
44. J. L. Elkind, P. B. Armentrout, J. Am. Chem. Soc. 1986, 108, 2765-2767.
45. E. R. Fisher, F. R. Schultz, P. B. Armentrout, J. Phys. Chem. 1989, 93, 7382-7387.
46. R. H. Schultz, K. C. Crellin, P. B. Armentrout, J. Am. Chem. Soc. 1991, 113, 8590-8601.
47. J. J. Schroden, M. Teo, H. F. Davis, J. Chem. Phys. 2002, 117, 9258-9265.
48. J. Berkowitz, G. B. Ellison, D. Gutman, J. Phys. Chem. 1994, 98, 2744-2765.
49. P. B. Armentrout, L. F. Hall, J. L. Beauchamp, J. Am. Chem. Soc. 1981, 103, 6501-6502.
50. E. R. Fisher, P. B. Armentrout, J. Am. Chem. Soc. 1992, 114, 2039-2049.
51. F. A. Khan, D. E. Clemmer, R. H. Schultz, P. B. Armentrout, J. Phys. Chem. 1993, 97, 7978-7987.
52. J. Sugar, C. Corliss, J. Phys. Chem. Ref. Data 1985, 14, 1-664.
53. C. E. Moore, Atomic Energy Levels, US National Bureau Standards, Washington, D.C., 1949.
54. T. Ziegler, J. Li, Can. J. Chem. 1994, 72, 783-789.
55. S. Shaik, D. Danovich, A. Fiedler, D. Schröder, H. Schwarz, Helv. Chim. Acta 1995, 78, 1393-1407.
56. H. Schwarz, Int. J. Mass Spectrom. 2004, 237, 75-105.
57. S. J. Babinec, J. Allison, J. Am. Chem. Soc. 1984, 106, 7718-7720.
58. F. Gernot, F. Nikolaus, Chem. Rev. 2000, 100, 717-774.
59. M. Rosi, C. W. Bauschlicher, Jr., S. R. Langhoff, H. Partridge, J. Phys. Chem. 1990, 94, 8656-8663.