Gas-phase reactivity of metavanadate [VO3] towards methanol and ethanol: Experiment and theory

Chemistry - A European Journal

Volumn 13, Issue 31, 2007, Pages 8818-8829

  Waters, Tom ^a,b   Wedd, Anthony G ^a,b   O'Hair, Richard A J ^a,b  

^a UNIVERSITY OF MELBOURNE   (Australia)

^b UNIVERSITY OF MELBOURNE   (Australia)

Author keywords

Alcohols; Gas phase reactions; Hydrogen transferm; Oxidation; Vanadates

Indexed keywords

DEHYDROGENATION; DENSITY FUNCTIONAL THEORY; ETHANOL; FORMALDEHYDE; MASS SPECTROMETERS; METHANOL; OXIDATION; STOICHIOMETRY;

CONGENER NIOBIUM; GAS-PHASE REACTIONS; HYDRIDE TRANSFER; VANADATES;

REACTION KINETICS;

ALCOHOL; METHANOL; ORGANOMETALLIC COMPOUND; VANADIC ACID;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; ELECTROCHEMISTRY; GAS; MASS SPECTROMETRY; METHODOLOGY; OXIDATION REDUCTION REACTION; SYNTHESIS;

ELECTROCHEMISTRY; ETHANOL; GASES; MASS SPECTROMETRY; METHANOL; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; ORGANOMETALLIC COMPOUNDS; OXIDATION-REDUCTION; VANADATES;

EID: 35748986445     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200700619     Document Type: Article

References (82)

1. See for example: a) G. Centi, F. Cavani, F. Trifirò, Selective Oxidation by Heterogeneous Catalysis, Kluwer Academic, New York, 2001, p. 505;
2. b) J. M. Thomas, W. J. Thomas, Principles and Practice of Heterogeneous Catalysis, Wiley-VCH, Weinheim, 1996, p. 669.
3. a) G. Centi, S. Perathoner, Int. J. Mol. Sci. 2001, 2, 183-196;
4. b) R. K. Grasselli, Top. Catal. 2002, 27, 79-88.
5. G. C. Bond, S. F. Tahir, Appl. Catal. 1991, 71, 1-31
6. Appl. Catal. A 1997, 157, 1-425 (special issue devoted to vanadia catalysts for selective oxidation of hydrocarbons and their derivatives).
7. B. M. Weckhuysen. Catal. Today 2003, 78, 25-46.
8. A. Butler, M.J. Cague, G. E. Meister, Chem. Rev. 1994, 94, 625-638.
9. T. Hirao, Chem. Rev. 1997, 97, 2707-2724.
10. K. Dyrek. M. Che, Chem. Rev. 1997, 97, 305-331.
11. R. K. Grasselli, Top. Catal. 2002, 21, 79-88.
12. J. C. Vedrine, Top. Catal. 2002, 21, 97-106.
13. U. S. Ozkan, R. B. Watson, Catal. Today 2005, 100, 101-114.
14. K. A. Zemski, D. R. Justes, A.W. Castleman, Jr., J Phys. Chem. B 2002, 106, 6136-6148.
15. D. K. Böhme, H. Schwarz, Angew. Chem. 2005, 117, 2388-2406;
16. Angew. Chem. Int. Ed. 2005, 44, 2336-2354.
17. A. Dinca, T. P. Davis, K. J. Fisher, D. R. Smith, G. D. Willett, Int. J. Mass Spectrom. 1999, 182-183, 73-84.
18. A. Dinca, T. P. Davis, K. J. Fisher, D. R. Smith, G. D. Willett, Int. J. Mass Spectrom. 2000, 194, 209-224.
19. K. A. Zemski, D. R. Justes, A. W Castleman. Jr., J. Phys. Chem. A 2001, 105, 10237-10245.
20. M. Engeser, M. Schlangen, D. Schröder, H. Schwarz, T. Yumura, K. Yoshizawa, Organometallics 2003, 22, 3933-3943.
21. S. Feyel, D. Schröder, H. Schwarz, J. Phys. Chem. A 2006, 110, 2647-2654.
22. S. Feyel, J. Döbler, D. Schröder, J. Sauer, H. Schwarz, Angew. Chem. 2006, 118, 4797-4801;
23. Angew. Chem. Int. Ed. 2006, 45, 4681-4685.
24. S. Feyel, D. Schröder, X. Rozanska, J. Sauer, H. Schwarz, Angew. Chem. 2006, 118, 4793-4797;
25. Angew. Chem. Int. Ed. 2006, 45, 4677-4681.
26. R. C. Bell, K. A. Zemski, K. P. Kerns, H. T. Deng, A. W. Castleman, Jr., J. Phys. Chem. A 1998, 102, 1733-1742.
27. R. C. Bell, A. W. Castleman, Jr., J. Phys. Chem. A 2002, 106, 9893-9899.
28. D. R. Justes, R. Mitric, N. A. Moore, V. Bonacic-Koutecky, A. W. Castleman, Jr., J. Am. Chem. Soc. 2003, 125, 6289-6299.
29. N. A. Moore, R. Mitric, D. R. Justes, V. Bonacic-Koutecky, A. W. Castleman, Jr., J. Phys. Chem. B 2006, 110, 3015-3022.
30. D. R. Justes, N. A. Moore, A. W. Castleman, Jr., J. Phys. Chem. B 2004, 108, 3855-3862.
31. Y. Cao, X. Zhao, B. Xin, S. Xiong, Z. Tang, J. Mol. Struct. 2004, 683, 141-146.
32. M. Engeser. D. Schröder, H. Schwarz, Chem. Eur. J. 2005, 11, 5975-5987.
33. T. Waters, G. N. Khairallah, S. A. S. Y. Wimala, Y. C. Ang, R. A. J. O'Hair, A. G. Wedd, Chem. Commun. 2006, 4503-4505.
34. K. A. Zemski, A. W. Castleman, Jr., D. L. Thorn, J. Phys. Chem. A 2001, 105, 4633-4639.
35. D. Schröder, M. Engeser, M. Bronstrup, C. Daniel, J. Spandl, H. Hartl, Int. J. Mass Spectrom. 2003, 228, 743-757.
36. D. Schröder, J. Loos, M. Engeser, H. Schwarz, H.-C. Jankowiak, R. Berger, R. Thissen, O. Dutuit, J. Döbler, J. Sauer, Inorg. Chem. 2004, 43, 1976-1985.
37. D. Schröder, M. Engeser, H. Schwarz, E. C. E. Rosenthal, J. Döbler, J. Sauer, Inorg. Chem. 2006, 45, 6235-6245.
38. K. A. Zemski, R. C. Bell, A. W. Castleman, Jr., Int. J. Mass Spectrom. 1999, 184, 119-128.
39. K. A. Zemski, R. C. Bell, A. W. Castleman, Jr., J. Phys. Chem. A 2000, 104, 5732-5741.
40. K. A. Zemski, D. R. Justes, R. C. Bell, A. W. Castleman, Jr., J. Phys. Chem. A 2001, 105, 4410-4417.
41. P. Jackson, K. J. Fisher, G. D. Willett, Int. J. Mass Spectrom. 2000, 197, 95-103.
42. P. Jackson, K. J. Fisher, G. D. Willett, Chem. Phys. 2000, 262, 179-187.
43. I. Nowak, M. Ziolek, Chem. Rev. 1999, 99, 3603-3624.
44. M. Ziolek, Catal. Today 2003, 78, 47-64.
45. J. Doebler. M. Pritzsche, J. Sauer, J. Am. Chem. Soc. 2005, 127, 10861-10868.
46. L. Gracia, J. Andres, V. S. Safont, A. Beltran, J. R. Sambrano, Organometallics 2004, 23, 730-739.
47. L. Gracia, J. R. Sambrano, J. Andres, A. Beltran, Organometallics 2006, 25, 1643-1653.
48. O. Bortolini, M. Carraro, V. Conte, S. Moro. Eur. J. Inorg. Chem. 1999, 1489-1495.
49. M. Bonchio, O. Bortolini, V. Conte, S. Primon, J. Chem. Soc. Perkin Trans. 2 2001, 763-765.
50. M. Bonchio, O. Bortolini, V. Conte, S. Moro, Eur. J. Inorg. Chem. 2001, 2913-2919.
51. O. Bortolini, V. Conte, J. Inorg. Biochem. 2005, 99, 1549-1557.
52. T. Waters, R. A. J. O'Hair, A. G. Wedd, J. Am. Chem. Soc. 2003, 125, 3384-3396.
53. H. Schwarz, Int. J. Mass Spectrom. 2004, 237, 75-105.
54. 5 (ref. [36]). We have also attempted to generate this ion by electrospray but, despite repeated attempts, have not been successful.
55. R. Z. Khaliullin, A. T. Bell, J. Phys. Chem. B 2002, 106, 7832-7838.
56. J. M. Mayer, Acc. Chem. Res. 1998, 37, 441-450.
57. C. Limberg, Angew. Chem. 2003, 115, 6112-6136;
58. Angew. Chem. Int. Ed. 2003, 42, 5932-5954.
59. J. M. Mayer, E. A. Mader, J. P. Roth, J. R. Bryant, T. Matsuo, A. Dehestani, B. C. Bales, E. J. Watson, T. Osako, K. Valliant-Saunders, W H. Lam. D. A. Hrovat, W. T. Borden, E. R. Davidson, J. Mol. Catal. A 2006, 251, 24-33.
60. Y. H. Huang, J. A. Gladysz, J. Chem. Educ. 1988, 65, 298-303.
61. S. Gambarotta, C. Floriani, A. Chiesi-Villa, C. Guastini, J. Am. Chem. Soc. 1982, 104, 2019-2020.
62. S. Gambarotta, C. Floriani, A. Chiesi-Villa, C. Guastini, Organometallics 1986, 5, 2425-2433.
63. A. Van Asselt, B. J. Burger, V. C. Gibson, J. E. Bercaw, J. Am. Chem. Soc. 1986, 108, 5347-5349.
64. B. Thiyagarajan, L. Michalczyk, J. C. Bollinger, J. C. Huffman, J. W. Bruno, Organometallics 1996, 15, 1989-1999.
65. R. E. LaPointe, P. T. Wolczanski, J. F. Mitchell, J. Am. Chem. Soc. 1986, 108, 6382-6384.
66. R. E. LaPointe, P. T. Wolczanski, J. Am. Chem. Soc. 1986, 108, 3535-3537.
67. P. T. Wolczanski, Polyhedron 1995, 14, 3335-3362.
68. D. E. Keller, S. M. K. Airaksinen. A. O. Krause, B. M. Weckhuysen, D. C. Koningsberger, J. Am. Chem. Soc. 2007, 129, 3189-3197.
69. K. F. Lim, Quantum Chem. Program Exchange Bull. 1994, 14, 3.
70. A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
71. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
72. Gaussian 03 (Revision B.04), 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, V. Bakken, 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, Inc., Wallingford, CT, 2004.
73. S. F. Vyboishchikov, J. Sauer, J. Phys. Chem. A 2000, 104, 10913-10922.
74. M. Pykavy, C. van Wullen, J. Sauer, J. Chem. Phys. 2004, 120, 4207-4215.
75. J. Sauer, J. Doebler, Dalton Trans. 2004, 3116-3121.
76. K. R. Asmis, G. Santambrogio, M. Bruemmer, J. Sauer, Angew. Chem. 2005, 117, 3182-3185;
77. Angew. Chem. Int. Ed. 2005, 44, 3122-3125.
78. M. DoIg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 1987, 86, 866-872.
79. L. Noodleman, J. Chem. Phys. 1981, 74, 5737-5743.
80. J. Li, L. Noodleman, D. A. Case in Inorganic Electronic Structure and Spectroscopy, Vol. I: Methodology (Eds. : E. I. Solomon, A. B. P. Lever), Wiley, New York, 1999, pp. 661-724.
81. R. Caballol, O. Castell, F. Illas, I. de Moreira, J. P. Malrieu, J. Phys. Chem. A 1997, 101, 7860-7866.
82. J. Graefenstein, A. M. Hjerpe, E. Kraka, D. Cremer, J. Phys. Chem. A 2000, 104, 1748-1761.