Skeletal isomerization of butene in ferrierite: Assessing the energetic and structural differences between carbenium and alkoxide based pathways

Journal of Physical Chemistry A

Volumn 115, Issue 51, 2011, Pages 14629-14636

  Gleeson, Duangkamol ^a  

^a KING MONGKUT'S INSTITUTE OF TECHNOLOGY LADKRABANG   (Thailand)

Author keywords

[No Author keywords available]

Indexed keywords

ALKOXIDES; CARBENIUM ION; CLUSTER MODELS; DIFFERENT MECHANISMS; FERRIERITE; LINEAR BUTENES; RATE DETERMINING STEP; SKELETAL ISOMERIZATION; STRUCTURAL DIFFERENCES; SYSTEMATIC ANALYSIS;

BUTENES; ISOMERS; REACTION INTERMEDIATES; ZEOLITES;

ISOMERIZATION;

ALKENE; CARBENE; DRUG DERIVATIVE; METHANE; OXIDE; ZEOLITE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY; STEREOISOMERISM; THERMODYNAMICS;

ALKENES; METHANE; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXIDES; QUANTUM THEORY; STEREOISOMERISM; THERMODYNAMICS; ZEOLITES;

EID: 84255197023     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp207683p     Document Type: Article

References (52)

1. Choudary, N.; Newalkar, B. J. Porous Mater. 2010, 1
2. Kangas, M.; Kumar, N.; Harlin, E.; Salmi, T.; Murzin, D. Y. Ind. Eng. Chem. Res. 2008, 47, 5402
3. Brändle, M.; Sauer, J. J. Am. Chem. Soc. 1998, 120, 1556
4. Macht, J.; Carr, R. T.; Iglesia, E. J. Am. Chem. Soc. 2009, 131, 6554
5. Katada, N.; Suzuki, K.; Noda, T.; Sastre, G.; Niwa, M. J. Phys. Chem. C 2009, 113, 19208
6. Lesthaeghe, D.; Van Speybroeck, V.; Waroquier, M. Phys. Chem. Chem. Phys. 2009, 11, 5222
7. Boekfa, B.; Pantu, P.; Probst, M.; Limtrakul, J. J. Phys. Chem. C 2010, 114, 15061
8. Borgoo, A.; Tozer, D. J.; Geerlings, P.; De Proft, F. Phys. Chem. Chem. Phys. 2009, 11, 2862
9. Boronat, M.; Concepcion, P.; Corma, A.; Navarro, M. T.; Renz, M.; Valencia, S. Phys. Chem. Chem. Phys. 2009, 11, 2876
10. Corma, A. Chem. Rev. 1995, 95, 559
11. Perego, C.; Ingallina, P. Catal. Today 2002, 73, 3
12. Vahteristo, K.; Sahala, K. M.; Laari, A.; Solonen, A.; Haario, H. Chem. Eng. Sci. 2010, 65, 4640
13. Maihom, T.; Pantu, P.; Tachakritikul, C.; Probst, M.; Limtrakul, J. J. Phys. Chem. C 2010, 114, 7850
14. Sun, Y. X.; Yang, J.; Zhao, L. F.; Dai, J. X.; Sun, H. J. Phys. Chem. C 2010, 114, 5975
15. de Menorval, B.; Ayrault, P.; Gnep, N. S.; Guisnet, M. J. Catal. 2005, 230, 38
16. Asensi, M. A.; Martínez, A. Appl. Catal., A 1999, 183, 155
17. Guisnet, M.; Andy, P.; Gnep, N. S.; Travers, C.; Benazzi, E. J. Chem. Soc., Chem. Commun. 1995, 1685
18. de Ménorval, B.; Ayrault, P.; Gnep, N. S.; Guisnet, M. Appl. Catal., A 2006, 304, 1
19. van Donk, S.; Bus, E.; Broersma, A.; Bitter, J. H.; de Jong, K. R. J. Catal. 2002, 212, 86
20. Yoon, J. W.; Lee, J. H.; Chang, J. S.; Choo, D. H.; Lee, S. J.; Jhung, S. H. Catal. Commun. 2007, 8, 967
21. Rutenbeck, D.; Papp, H.; Ernst, H.; Schwieger, W. Appl. Catal., A 2001, 208, 153
22. Hunger, M. Microporous Mesoporous Mater. 2005, 82, 241
23. Aerts, A.; Kirschhock, C. E. A.; Martens, J. A. Chem. Soc. Rev. 2010, 39, 4626
24. O'Neil Parker, W., Jr Comments Inorg. Chem. 2000, 22
25. Fellah, M. F.; Pidko, E. A.; van Santen, R. A.; Onal, I. J. Phys. Chem. C 2011, 115, 9668
26. Zimmerman, P. M.; Head-Gordon, M.; Bell, A. T. J. Chem. Theory Comput. 2011, 7, 1695
27. Agarwal, V.; Conner, W. C.; Auerbach, S. M. J. Phys. Chem. C 2011, 115, 188
28. Fang, H. J.; Zheng, A. M.; Xu, J.; Li, S. H.; Chu, Y. Y.; Chen, L.; Deng, F. J. Phys. Chem. C 2011, 115, 7429
29. Ananikov, V. P.; Musaev, D. G.; Morokuma, K. J. Mol. Catal A: Chem. 2010, 324, 104
30. De Moor, B. A.; Ghysels, A.; Reyniers, M. F.; Van Speybroeck, V.; Waroquier, M.; Marin, G. B. J. Chem. Theory Comput. 2011, 7, 1090
31. Hansen, N.; Kerber, T.; Sauer, J.; Bell, A. T.; Keil, F. J. J. Am. Chem. Soc. 2010, 132, 11525
32. Hansen, N.; Brüggemann, T.; Bell, A. T.; Keil, F. J. J. Phys. Chem. C 2008, 112, 15402
33. Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215
34. Hohenstein, E. G.; Chill, S. T.; Sherrill, C. D. J. Chem. Theory Comput. 2008, 4, 1996
35. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. C 2008, 112, 6860
36. Zhao, Y.; Truhlar, D. G. Chem. Phys. Lett. 2011, 502, 1
37. Boronat, M.; Viruela, P.; Corma, A. Phys. Chem. Chem. Phys. 2001, 3, 3235
38. Gleeson, D. J. Comput.-Aided Mol. Des. 2008, 22, 579
39. Demuth, T.; Rozanska, X.; Benco, L.; Hafner, J.; van Santen, R. A.; Toulhoat, H. J. Catal. 2003, 214, 68
40. Boronat, M.; Viruela, P. M.; Corma, A. J. Am. Chem. Soc. 2004, 126, 3300
41. Boronat, M.; Corma, A. Appl. Catal., A 2008, 336, 2
42. Nieminen, V.; Sierka, M.; Murzin, D. Y.; Sauer, J. J. Catal. 2005, 231, 393
43. Tuma, C.; Kerber, T.; Sauer, J. Angew. Chem., Int. Ed. 2010, 49, 4678
44. Tuma, C.; Sauer, J. Angew. Chem., Int. Ed. 2005, 44, 4769
45. Rosenbach, N.; dos Santos, A. P. A.; Franco, M.; Mota, C. J. A. Chem. Phys. Lett. 2010, 485, 124
46. Svelle, S.; Kolboe, S.; Swang, O. J. Phys. Chem. B 2004, 108, 2953
47. Mazar, M. N.; Al-Hashimi, S.; Bhan, A.; Cococcioni, M. J. Phys. Chem. C 2011, 115, 10087
48. Material Studio; Accelrys Inc.: San Diego, CA, USA, 2011.
49. Yang, G.; Zhou, L.; Liu, X.; Han, X.; Bao, X. Chemistry 2011, 17, 1614.
50. Yumura, T.; Takeuchi, M.; Kobayashi, H.; Kuroda, Y. Inorg. Chem. 2008, 48, 508
51. 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 C.02; Gaussian, Inc.: Wallingford, CT, 2004.
52. Boronat, M.; Zicovich-Wilson, C. M.; Viruela, P.; Corma, A. J. Phys. Chem. B 2001, 105, 11169