Alkylation of the toluene methyl group: A DFT study

Catalysis Communications

Volumn 8, Issue 9, 2007, Pages 1354-1360

  Ostrowski, Sławomir ^a   Dobrowolski, Jan Cz ^a   Kijeński, Jacek ^a  

^a INDUSTRIAL CHEMISTRY RESEARCH INSTITUTE   (Poland)

Author keywords

Alkylation; Basic; Catalysis; DFT; Side chain; Toluene

Indexed keywords

AROMATIC RING; METHYL GROUPS;

ALKYLATION; CATALYST ACTIVITY; DENSITY FUNCTIONAL THEORY; ION EXCHANGE; MATHEMATICAL MODELS; MOLECULAR STRUCTURE;

AROMATIC HYDROCARBONS;

EID: 34447571686     PISSN: 15667367     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.catcom.2006.11.038     Document Type: Article

References (34)

1. Ullmann's Encyclopedia of Industrial Chemistry, 7th ed., John Wiley & Sons, Inc., 2006.
2. Kumar P., Vermeiren W., Dath J.-P., and Hoelderich W.F. Energy & Fuels 20 (2006) 481
3. Pujado P.R., Salazar J.R., and Berger C.V. Hydrocarbon Process 55 (1976) 91
4. Jansang B., Nanok T., and Limtrakul J. J. Phys. Chem. B 110 (2006) 12626
5. Lee E.H. Catal. Rev. 8 (1973) 285
6. Huang W., Ranke W., and Schlögl R. J. Phys. Chem. B 109 (2005) 9202
7. Olah G.A. Friedel-Crafts and Related Reaction (1963), Wiley, New York p. 1
8. Friedel C., and Crafts J.M. C.R. Hebd. Seances Acad. Sci. 84 (1877) 1392
9. Pines H., Vesely J.A., and Ipatieff V.N. J. Am. Chem. Soc. 77 (1955) 554
10. Kijeński J., Radomski P., and Fedoryńska E. J. Catal. 203 (2001) 407
11. W.F. Hölderich, Proceedings of the 10th International Congress on Catalysis, Stud. Surf. Sci. Catal. 75 (1993) 127.
12. In: Tanabe K., Hattori H., Yamaguchi T., and Tanaka T. (Eds). Acid-Base Catalysis (1989), VCH, Weinheim
13. Doskocil E.J., Bordawekar S.V., and Davis R.J. Catalysis by Solid Bases Catalysis vol. 15 (2000), The Royal Society of Chemistry, Cambridge, UK p. 40
14. F. Kumata, T. Matsumoto, Mitsubishi Oil. Co., USP 5625102, 1997.
15. Becke A.D. J. Chem. Phys. 98 (1993) 5648
16. Becke A.D. J. Chem. Phys. 88 (1988) 2547
17. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
18. Perdew J.P., Burke K., and Wang Y. Phys. Rev. B 54 (1996) 16533
19. Burke K., Perdew J.P., and Wang Y. In: Dobson J.F., Vignale G., and Das M.P. (Eds). Electronic Density Functional Theory: Recent Progress and New Directions (1998), Plenum
20. Krishnan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
21. Frisch M.J., et al. Gaussian 03 (Revision C.02) (2004), Gaussian, Inc., Wallingford CT
22. Peng C., and Schlegel H.B. Israel J. Chem. 33 (1993) 449
23. Gonzalez C., and Schlegel H.B. J. Phys. Chem. 94 (1990) 5523
24. J.W. Ochterski, Thermochemistry in Gaussian, Gaussian, Inc., June 2, (2000).
25. Ding K., Li J., Zhang Y., and Wang W. Chem. Phys. Lett. 389 (2004) 255
26. Sholl D.S. Applications of Density Functional Theory to Heterogeneous Catalysis. Chemical Modelling: Applications and Theory 4 (2006) 108-160 The Royal Society of Chemistry, 2006
27. Ruf S., and Emig G. Appl. Catal. A: General 161 (1997) L19
28. Ruf S., and Emig G. J. Mol. Catal. A: Chemical 146 (1999) 271
29. Ruf S., May A., and Emig G. Appl. Catal. A: General 213 (2001) 203
30. Mikkelsen A., Petersen J.H., Jiruse J., Hoffmann S.V., and Adams D.L. Surf. Sci. 497 (2002) 214
31. Wu K., Fujikawa Y., Briere T., Kumar V., Kawazoe Y., and Sakurai T. Ultramicroscopy 105 (2005) 32
32. Knight W.D., Clemenger K., de Heer V.A., Saunders S.V., Chou X.Y., and Cohen M.L. Phys. Rev. Lett. 52 (1984) 2141
33. Heiz U., and Schneider W.-D. Clusters at Surfaces. Critical Reviews in Solid State and Material Science 26 (2001) 251
34. Solov'yov I.A., Solov'yov A.V., and Greiner W. Phys. Rev. A 65 (2002) 053203.1