Theoretical study on the nitration of methane by acyl nitrate catalyzed by H-ZSM5 zeolite

Journal of Physical Chemistry A

Volumn 112, Issue 38, 2008, Pages 8916-8919

  Silva, Alexander Martins ^a   Nascimento, Marco Antonio Chaer ^a  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVATION ENERGY; CATALYSIS; METHANE; MOLECULES; NITRATES;

ACIDIC SITES; DOUBLE RING; HZSM-5 ZEOLITES; METHANE MOLECULES; MP2/6-31G; SIMULTANEOUS TRANSFER; THEORETICAL STUDY; ZSM-5 ZEOLITES;

ZEOLITES;

EID: 53849097364     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp801592w     Document Type: Article

References (44)

1. Ono, N. The Nitro Group in Organic Synthesis; Wiley-VCH: New York, 2001.
2. Meyer, V.; Stüber, O. Chem. Ber. 1872, 5, 203.
3. Hass, H. B.; Riley, E. F. Chem. Rev. 1943, 32, 373.
4. (a) Beilstein, F.; A. Kurbatov, A. Chem. Ber. 1880, 13, 1818.
5. (b) Beilstein, F.; Kurbatov, A. Chem. Ber. 1880, 13, 2019.
6. (a) Konovalov, M. Chem. Ber. 1893, 26, 878.
7. (b) Konovalov, M. Chem. Ber. 1895, 28, 1852.
8. (a) Markonikov, V. Chem. Ber. 1899, 32, 1445.
9. (b) Markonikov, V. Chem. Ber. 1900, 33, 1905.
10. Grundmann, C. Chemie 1943, 56, 159.
11. Bachman, G. B.; Addison, L. M.; Hewett, J. V.; Kohn, L.; Millikan, A. J. Org. Chem. 1952, 17, 906.
12. (a) G. A. Olah, G. A.; H. C. Lin, H. C. J. Am. Chem. Soc. 1971, 93, 1259.
13. (b) Olah, G. A.; Ramaiah, P.; Prakash, G. K. S. Proc. Natl. Acad. Sci. U.S.A. 1997, 94, 11783.
14. Umstead, M. E.; Lloyd, S. A.; Fleming, J. W.; Lin, M. C. Appl. Phys. B: Laser Opt. 1985, 38, 219.
15. Stanley, A. E.; Godbey, S. E. Appl. Spectrosc. 1989, 43, 674.
16. D. Minkov, D.; Dimov, D.; Luvchieva, D. Neftchimia 1991, 30, 697.
17. Nishiwaki, Y.; Sakaguchi, S.; Ishii, Y. J. Org. Chem. 2002, 67, 5663.
18. McKee, M.; Wilhelm, R. H. Ind. Eng. Chem. 1936, 28, 662.
19. Suzuki, S.; Tahmori, K.; Ono, Y. Chem. Lett. 1986, 5, 747.
20. (b) Suzuki, S.; Tahmori, K.; Ono, Y. J. Mol. Catal. 1987, 43, 41.
21. Olah, G. A.; Krishnamurthy, V. V.; Narang, S. J. Org. Chem. 1982, 47, 596.
22. Coraelis, A.; Gerstmans; Laszlo, P. Chem. Lett. 1987, 11, 1389.
23. Nagi, N. H.; Zubkov, E. A.; Shubin, V. G. Izv. Aka. Nauk. SSSR, Ser. Khim. 1990, 7, 1650.
24. Suzuki, S.; Tahmori, K.; Ono, Y. Chem. Lett. 1987, 11, 2273.
25. (a) Germain, A.; Akouz, T.; Figueras, F. J. Catal. 1994, 147, 163.
26. (b) Germain, A.; Akouz, T.; Figueras, F. Appl. Catal., A 1996, 136, 57.
27. Schumacher, I.; Wang, K. US Pat. 4426543, 1984.
28. Hiroshi, S.; Shuzo, N. Japan Pat. Off. 58157748A, 1983.
29. Gold, V.; Hughes, E. D.; Ingold, C. K. J. Chem. Soc. 1950, 2467.
30. Paul, M. A. J. Am. Chem. Soc. 1958, 80, 5329.
31. Sparks, A. K. J. Org. Chem. 1966, 31, 2299.
32. Silva, A. M.; Nascimento, M. A. C. Chem. Phys. Lett. 2004, 393, 173.
33. CERIUS 2 v.4.0; Accelrys Inc.: San Diego, CA, 2000.
34. Derouane, E. G.; Hubert, R. A. Chem. Phys. Lett. 1986, 132, 315.
35. Fripiat, J. G.; Andre, F. B.; Andre, J. M.; Derouane, E. G. Zeolites 1986, 3, 309.
36. JAGUAR, version 7.0; Schrodinger, LLC: New York, 2007.
37. Xu, X.; Goddard, W. A., III Proc. Natl Acad. Sci. U.S.A. 2004, 101, 2673.
38. Boys, S. F.; Bernardi, F. Mol. Phys. 1970, 19, 553.
39. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
40. Lins, J. O. M. A.; Nascimento, M. A. C. THEOCHEM 1996, 371, 237.
41. (a) Gonzales, C.; Schlegel, H. B. J. Chem. Phys. 1989, 90, 2154.
42. (b) Gonzales, C.; Schlegel, H. B. J. Phys. Chem. 1990, 94, 5523.
43. Nascimento, M. A. C. J. Mol. Struct. (THEOCHEM) 1999, 464, 239.
44. Nagy, S. M.; Yarovoy, K. A.; Shubin, V. G.; Vostrikova, L. A. J. Phys. Org. Chem. 1994, 7, 385.