A quantum chemical study on polymerization catalysts for polyesters: Catalytic performance of chelated complexes of titanium

Polymer

Volumn 54, Issue 13, 2013, Pages 3297-3305

  Shigemoto, Isamu ^a,b   Kawakami, Tomonori ^b   Okumura, Mitsutaka ^a,c  

^a OSAKA UNIVERSITY   (Japan)

^b TORAY INDUSTRIES INC   (Japan)

^c KYOTO UNIVERSITY   (Japan)

Author keywords

Catalyst; Density functional theory; Poly(ethylene terephthalate)

Indexed keywords

ACTIVATION ENERGY; CATALYST ACTIVITY; CATALYSTS; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; ETHYLENE; POLYCONDENSATION; POLYOLS; PRINCIPAL COMPONENT ANALYSIS; QUANTUM CHEMISTRY; QUANTUM THEORY;

CATALYTIC PERFORMANCE; LOW-ACTIVATION ENERGY; MULTIDENTATE LIGANDS; POLYMERIZATION CATALYSTS; POSITIVE CORRELATIONS; QUANTUM CHEMICAL CALCULATIONS; QUANTUM CHEMICAL STUDIES; THERMAL DEGRADATION REACTION;

TITANIUM COMPOUNDS;

EID: 84878367209     PISSN: 00323861     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.polymer.2013.04.040     Document Type: Article

References (38)

1. W.A. MacDonald Polym Int 51 2002 923 930
2. F. Pilati G. Allen, J.C. Bevington, G.C. Eastmond, A. Ledwith, S. Russo, P. Sigwalt, Comprehensive polymer science vol. 5 1989 Pergamon Press Oxford [Chapter 17]
3. K. Ravindranath, and R.A. Mashelkar A. Whelan, J.L. Craft, Developments in plastic technology vol. 2 1985 Elsevier Applied Science Publishers London [Chapter 1]
4. K. Tomita Polymer 17 1976 221 224
5. G.W. Parshall, and S. Ittel Homogeneous catalysis 2nd ed. 1992 Wiley-Interscience New York [Chapter 11]
6. U.K. Thiele Int J Polym Mater 50 2001 387 394
7. U.K. Thiele Chem Fiber Inter 54 2004 162 163
8. F. Ahmadnian, F. Velasquez, and K.H. Reichert Macromol React Eng 2 2008 513 521
9. I. Shigemoto, T. Kawakami, H. Taiko, and M. Okumura Polymer 52 2011 3443 3450
10. I. Shigemoto, T. Kawakami, H. Taiko, and M. Okumura Polym Degrad Stabil 97 2012 941 947
11. S.A. Jabarin J.C. Salamone, Polymeric materials encyclopedia Poly(ethylene terephthalate) degradation (chemistry and kinetics) vol. 8 1996 CRC Press Boca Raton 6114
12. N. Grassie Chemistry of high polymer degradation processes 1956 Butterworths London 285 294
13. L.H. Buxbaum Angew Chem Int Ed 7 1968 182 190
14. K. Tomita Polymer 18 1977 295 297
15. W.L. Hergenrother J Polym Sci Chem Ed 12 1974 875 883
16. D.R. Kelsey, K.S. Kiibler, and P.N. Tutunjian Polymer 46 2005 8937 8946
17. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, and J.R. Cheeseman Gaussian 03, revision E.01 2004 Gaussian, Inc. Wallingford CT
18. A.D. Becke Phys Rev A 38 1988 3098 3100
19. A.D. Becke J Chem Phys 98 1993 5648 5652
20. C. Lee, W. Yang, and R.G. Parr Phys Rev B 37 1988 785 789
21. S.H. Vosko, L. Wilk, and M. Nusair Can J Phys 58 1980 1200 1211
22. P.J. Hay, and W.R. Wadt J Chem Phys 82 1985 270 283
23. P.J. Hay, and W.R. Wadt J Chem Phys 82 1985 284 298
24. P.J. Hay, and W.R. Wadt J Chem Phys 82 1985 299 310
25. C. Peng, P.Y. Ayala, H.B. Schlegel, and M.J. Frisch J Comp Chem 17 1996 49 56
26. C. Gonzalez, and H.B. Schlegel J Chem Phys 90 1989 2154 2161
27. C. Gonzalez, and H.B. Schlegel J Phys Chem 94 1990 5523 5527
28. J.P. Foster, and F. Weinhold J Am Chem Soc 102 1980 7211 7218
29. A.E. Reed, and F. Weinhold J Chem Phys 78 1983 4066 4073
30. A.E. Reed, R.B. Weinstock, and F. Weinhold J Chem Phys 83 1985 735 746
31. A.E. Reed, L.A. Curtiss, and F. Weinhold Chem Rev 88 1988 899 926
32. R Development Core Team R: a language and environment for statistical computing 2012 R Foundation for Statistical Computing Vienna, Austria 3-900051-07-0 URL: http://www.R-project.org/
33. E. Runge, and E.K.U. Gross Phys Rev Lett 52 1984 997 1000
34. R. Bauernschmitt, and R. Ahlrichs Chem Phys Lett 256 1996 454 464
35. R.E. Stratmann, G.E. Scuseria, and M.J. Frisch J Chem Phys 109 1998 8218 8224
36. E.K. Belcheva, V.V. Dunina, I.I. Kulev, and V.M. Potapov J Anal Chem 46 1991 827 832
37. S.S. Leang, F. Zahariev, and M.S. Gordon J Chem Phys 136 2012 104101
38. I. Kondov, H. Wang, and M. Thoss Int J Quantum Chem 106 2006 1291 1303