Quantum chemical study of the mechanism of the catalytic oxyethylation of ethylene glycol on phosphorus-doped titanium dioxide: The role of the surface phosphoryl and hydroxyl groups of the catalyst

Kinetics and Catalysis

Volumn 54, Issue 2, 2013, Pages 157-167

  Zavelev, D E ^a   Zhidomirov, G M ^b,c   Kozlovskii, R A ^d  

^a TOPCHIEV INSTITUTE OF PETROCHEMICAL SYNTHESIS   (Russian Federation)

^b BORESKOV INSTITUTE OF CATALYSIS   (Russian Federation)

^c N D ZELINSKY INSTITUTE OF ORGANIC CHEMISTRY   (Russian Federation)

^d MENDELEEV UNIVERSITY OF CHEMICAL TECHNOLOGY OF RUSSIA   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84876196056     PISSN: 00231584     EISSN: None     Source Type: Journal    
DOI: 10.1134/S002315841302016X     Document Type: Article

References (42)

1. Weissermel, K. and Arpe, H.-J., Industrial Organic Chemistry, Weinheim: Wiley-VCH, 1997, 3rd ed.
2. Chinn, H. and Kumamoto, T., Chemical Economics Handbook [2010]. http://www.sriconsulting.com/CEH/Public/Reports/652.4000/. Cited June 17, 2012.
3. US Patent 7164048, 2007.
4. Dyment, O.N., Kazanskii, K.S., and Miroshnikov, A.M., Glikoli i drugie proizvodnye okisei etilena i propilena (Glycols and Other Derivatives of Ethylene and Propylene Oxides), Moscow: Khimiya, 1976.
5. Bialowas, E. and Szymanowski, J., Ind. Eng. Chem. Res., 2004, vol. 43, p. 6267.
6. Kozlovskii, R.A., Yushchenko, V.V., Kitaev, L.E., Bukhtenko, O.V., Voloshchuk, A.M., Vasileva, L.N., and Tsodikov, M.V., Russ. Chem. Bull., 2002, vol. 51, no. 6, p. 967.
7. Tsodikov, M.V., Bukhtenko, O.V., Slivinskii, E.V., Slastikhina, L.N., Voloshchuk, A.M., Kriventsov, V.V., and Kitaev, L.E., Russ. Chem. Bull., 2000, vol. 49, no. 11, p. 1803.
8. Tsodikov, M.V., Slivinskii, E.V., Yushchenko, V.V., Kitaev, L.E., Kriventsov, V.V., Kochubei, D.I., and Teleshev, A.T., Russ. Chem. Bull., 2000, vol. 49, no. 12, p. 2003.
9. Kozlovskiy, R.A., Shvets, V.F., Koustov, A.V., Kitaev, L.E., Yushchenko, V.V., Kriventsov, V.V., Kochubey, D.I., and Tsodikov, M.V., Chem. Sustainable Dev., 2003, vol. 11, p. 123.
10. Khandal, R.K., Kaushik, S., Seshadri, G., and Khandal, D., Handbook of Detergents, Part F: Production, Boca Raton, Fla.: CRC, 2009, p. 491.
11. Zavelev, D.E., Tsodikov, M.V., Zhidomirov, G.M., and Kozlovskii, R.A., Kinet. Catal., 2011, vol. 52, no. 5, p. 659.
12. Davydov, A.A. and Shepot'ko, M.L., Theor. Exp. Chem., 1988, vol. 24, no. 6, p. 676.
13. Shepot'ko, M.L. and Davydov, A.A., Theor. Exp. Chem., 1991, vol. 27, no. 2, p. 210.
14. Carrizosa, I. and Munuera, G., J. Catal., 1977, vol. 49, p. 174.
15. Di Serio, M., Iengo, P., Gobetto, R., Bruni, S., and Santacesaria, E., J. Mol. Catal. A: Chem., 1996, vol. 112, p. 235.
16. Improta, R., Di Serio, M., and Santacesaria, E., J. Mol. Catal. A: Chem., 1999, vol. 137, p. 169.
17. Granovsky, A.A., Firefly version 7.1.G. http://classic.chem.msu.su/gran/ firefly/index.html
18. Parr, R.G. and Yang, W., Density-Functional Theory of Atoms and Molecules, New York: Oxford Univ. Press, 1989.
19. Becke, A.D., Phys. Rev. A: At. Mol. Opt. Phys., 1986, vol. 33, p. 2786.
20. Becke, A.D., J. Chem. Phys., 1993, vol. 98, p. 5648.
21. Lee, C., Yang, W., and Parr, R.G., Phys. Rev. B: Condens. Matter, 1988, vol. 37, p. 785.
22. Hehre, W.J., Ditchfield, R., and Pople, J.A., J. Chem. Phys., 1972, vol. 56, p. 2257.
23. Hariharan, P.C. and Pople, J.A., Theor. Chim. Acta, 1973, vol. 28, p. 213.
24. Francl, M.M., Petro, W.J., Hehre, W.J., Binkley, J.S., Gordon, M.S., DeFrees, D.J., and Pople, J.A., J. Chem. Phys., 1982, vol. 77, p. 3654.
25. Rassolov, V., Pople, J.A., Ratner, M., and Windus, T.L., J. Chem. Phys., 1998, vol. 109, p. 1223.
26. Hirshfeld, F., Theor. Chim. Acta, 1977, vol. 44, p. 129.
27. Glendening, E.D., Badenhoop, J.K., Reed, A.E., Carpenter, J.E., Bohmann, J.A., Morales, C.M., and Weinhold, F., NBO 5.0, Madison: Theoretical Chemistry Inst., Univ. of Wisconsin, 2001.
28. Mulliken, R.S., J. Chem. Phys., 1955, vol. 23.
29. Zhurko, G.A., ChemCraft. http://www.chemcraftprog.com/
30. Van Alsenoy, C., Enden, L., and Schafer, L., J. Mol. Struct. THEOCHEM, 1984, vol. 108, p. 121.
31. Oie, T., Topol, I., and Burt, S., J. Phys. Chem., 1994, vol. 98, p. 1121.
32. Yeh, T.-S., Chang, Y.-P., Su, T.-M., and Chao, I., J. Phys. Chem., 1994, vol. 98, p. 8921.
33. Reiling, S., Brickmann, J., Schlenkrich, M., and Bopp, P.A., J. Comput. Chem., 1996, vol. 17, p. 133.
34. Nagy, P.I., Dunn, IIIW.J., Alagona, J., and Ghio, C., J. Am. Chem. Soc., 1991, vol. 113, p. 6719.
35. Cramer, C.J. and Truhlar, D.G., J. Am. Chem. Soc., 1994, vol. 116, p. 3892.
36. Nagy, P.I., Dunn, W.J. III, Alagona, J., and Ghio, C., J. Am. Chem. Soc., 1992, vol. 114, p. 4752.
37. Saiz, L., Padro, J.A., and Guardia, E., J. Chem. Phys., 2001, vol. 114, p. 3187.
38. Matsuura, H., Hiraishi, M., and Miyazawa, T., Spectrochim. Acta, Part A, 1972, vol. 28, p. 2299.
39. Tadokoro, H., Chatani, Y., Yoshihara, T., Tahara, S., and Murahashi, S., Makromol. Chem., 1964, vol. 73, p. 109.
40. Wang, R.L.C., Kreuzer, H.J., and Grunze, M., Phys. Chem. Chem. Phys., 2000, vol. 2, p. 3613.
41. Gejji, S.P., Tegenfeldt, J., and Lindgren, J., Chem. Phys. Lett., 1994, vol. 226, p. 427.
42. Jaffe, R.L., Smith, G.D., and Yoon, D.Y., J. Phys. Chem., 1993, vol. 97, p. 12745.