Accurate ab initio prediction of propagation rate coefficients in free-radical polymerization: Acrylonitrile and vinyl chloride

Chemical Physics

Volumn 324, Issue 1 SPEC. ISS., 2006, Pages 96-110

  Izgorodina, Ekaterina I ^a   Coote, Michelle L ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

Ab initio molecular orbital theory; Acrylonitrile; Density functional theory; Free radical polymerization; G3 theory; Propagation rate coefficients; Transition state theory; Vinyl chloride

Indexed keywords

EID: 33646229089     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2005.09.042     Document Type: Article

References (77)

1. Odian G. Principles of Polymerization (1991), Wiley Interscience, New York
2. Olaj O.F., Bitai I., and Hinkelmann F. Makromol. Chem. 188 (1987) 1689
3. Coote M.L., Zammit M.D., and Davis T.P. Trends Polym. Sci. (Cambridge, UK) 4 (1996) 189
4. Buback M., Hippler H., Schweer J., and Vogele H.-P. Makromol. Chem. Rapid Commun. 7 (1986) 261
5. Beuermann S., and Buback M. Prog. Polym. Sci. 27 (2002) 191
6. Feldermann A., Coote M.L., Stenzel M.H., Davis T.P., and Barner-Kowollik C. J. Am. Chem. Soc. 126 (2004) 15915
7. Kwak Y., Goto A., and Fukuda T. Macromolecules 37 (2004) 1219
8. Wang A.R., Zhu S., Kwak Y., Goto A., Fukuda T., and Monteiro M.S. J. Polym. Sci. A 41 (2003) 2833
9. Barner-Kowollik C., Coote M.L., Davis T.P., Radom L., and Vana P. J. Polym. Sci. A Polym. Chem. 41 (2003) 2828
10. Coote M.L., and Davis T.P. Prog. Polym. Sci. 24 (1999) 1217
11. Coote M.L. In: Kroschwitz J.I. (Ed). Encyclopedia of Polymer Science and Technology (2004), Wiley, New York 319-371
12. Martin J.M.L., and Parthiban S. In: Cioslowski J. (Ed). Quantum Mechanical Prediction of Thermochemical Data (2001), Kluwer-Academic, Dordrecht, The Netherlands 31
13. Curtiss L.A., and Raghavachari K. Theor. Chem. Acc. 108 (2002) 61
14. Henry D.J., Sullivan M.B., and Radom L. J. Chem. Phys. 118 (2003) 4849
15. Fischer H., and Radom L. Angew. Chem. Int. Ed. 40 (2001) 1340
16. Pross A. Theoretical and Physical Principles of Organic Reactivity (1995), John Wiley & Sons, Inc., New York
17. Henry D.J., Coote M.L., Gómez-Balderas R., and Radom L. J. Am. Chem. Soc. 126 (2004) 1732
18. Coote M.L., Wood G.P.F., and Radom L. J. Phys. Chem. A 106 (2002) 12124
19. Song L., Wu W., Dong K., Hibberty P.C., and Shaik S. J. Phys. Chem. A 106 (2002) 11361
20. Shaik S., Wu W., Dong K., Song L., and Hiberty P.C. J. Phys. Chem. A 105 (2001) 8226
21. Pross A., Yamataka H., and Nagase S. J. Phys. Org. Chem. 4 (1991) 135
22. Henry D.J., Parkinson C.J., Mayer P.M., and Radom L. J. Phys. Chem. A 105 (2001) 6750
23. Coote M.L., Pross A., and Radom L. Org. Lett. 5 (2003) 4689
24. Heuts J.P.A., Gilbert R.G., and Radom L. Macromolecules 28 (1995) 8771
25. Heuts J.P.A., Gilbert R.G., and Radom L. J. Phys. Chem. 100 (1996) 18997
26. Heuts J.P.A., Gilbert R.G., and Maxwell I.A. Macromolecules 30 (1997) 726
27. Huang D.M., Monteiro M.J., and Gilbert R.G. Macromolecules 31 (1998) 5175
28. Cabral B.J.C., Albuquerque L.M.P.C., and Fernandes F.M.S.S. Theor. Chim. Acta 78 (1991) 271
29. Coote M.L., Davis T.P., and Radom L. Macromolecules 32 (1999) 2935
30. Coote M.L., Davis T.P., and Radom L. Theochem 461-462 (1999) 91
31. Coote M.L., Davis T.P., and Radom L. Macromolecules 32 (1999) 5270
32. Filley J., Mc Kinnon J.T., Wu D.T., and Ko G.H. Macromolecules 35 (2002) 3731
33. Heuts J.P.A., Pross A., and Radom L. J. Phys. Chem. 100 (1996) 17087
34. Toh J.S.-S., Huang D.M., Lovell P.A., and Gilbert R.G. Polymer 42 (2001) 1915
35. Purmova J., Pauwels K.F.D., van Zoelen W., Vorenkamp E.J., Schouten A.J., and Coote M.L. Macromolecules 38 (2005) 6352
36. Farmer S.C., and Patten T.E. J. Polym. Sci. A Polym. Chem. A40 (2002) 555
37. Coote M.L., and Radom L. J. Am. Chem. Soc. 125 (2003) 1490
38. Coote M.L., and Radom L. Macromolecules 37 (2004) 590
39. Coote M.L. Macromolecules 37 (2004) 5023
40. Coote M.L. Aust. J. Chem. 57 (2004) 1125
41. Coote M.L., and Henry D.J. Macromolecules 38 (2005) 1415
42. Coote M.L. J. Phys. Chem. A 109 (2005) 1230
43. Coote M.L., and Henry D.J. Macromolecules 38 (2005) 5774
44. Gillies M.B., Matyjaszewski K., Norrby P.-O., Pintauer T., Poli R., and Richard P. Macromol. 36 (2003) 8551
45. Singleton D.A., Nowlan III D.T., Jahed N., and Matyjaszewski K. Macromolecules 26 (2003) 8609
46. Marsal P., Roche M., Tordo P., and de Sainte Claire P. J. Phys. Chem. A 103 (1999) 2899
47. Siri D., Gaudel-Siri A., and Tordo P. J. Mol. Struct. Theochem 582 (2002) 171
48. Theis A., Stenzel M.H., Davis T.P., Coote M.L., and Barner-Kowollik C. Aust. J. Chem. 58 (2005) 437
49. Van Speybroeck V., Van Neck D., and Waroquier M. J. Phys. Chem. A 106 (2002) 8945
50. Van Speybroeck V., Vansteenkiste P., Van Neck D., and Waroquier M. Chem. Phys. Lett. 402 (2005) 479
51. Zetterlund P., Busfield W., and Jenkins I. Macromolecules 32 (1999) 8041
52. Vreven T., and Morokuma K. Theor. Chem. Acc. 109 (2003) 125
53. Kang J.K., and Musgrave C.B. J. Chem. Phys. 115 (2001) 11040
54. Zhao Y., and Truhlar D.G. J. Phys. Chem. A 108 (2004) 6908
55. Zhao Y., Lynch B.J., and Truhlar D.G. J. Phys. Chem. A 108 (2004) 2715
56. Note that we use the word "monomer" to designate that the reactant alkene, but "unimer" to designate the corresponding propagating radical.
57. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., 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., 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., and Pople J.A. Gaussian 03, Revision B.03 (2003), Gaussian, Inc., Pittsburgh, PA
58. Werner H.-J., Knowles P.J., Amos R.D., Bernhardsson A., Berning A., Celani P., Cooper D.L., Deegan M.J.O., Dobbyn A.J., Eckert F., Hampel C., Hetzer G., Korona T., Lindh R., Lloyd A.W., McNicholas S.J., Manby F.R., Meyer W., Mura M.E., Nicklass A., Palmieri P., Pitzer R., Rauhut G., Schütz M., Stoll H., Stone A.J., Tarroni R., and Thorsteinsson T. MOLPRO 2000.6 (1999), University of Birmingham, Birmingham
59. Wong M.W., and Radom L. J. Phys. Chem. 102 (1998) 2237
60. Gómez-Balderas R., Coote M.L., Henry D.J., and Radom L. J. Phys. Chem. A 108 (2004) 2874
61. Becke A.D. J. Chem. Phys. 98 (1993) 5648
62. Scott A.P., and Radom L. J. Phys. Chem. 100 (1996) 16502
63. Coote M.L. J. Phys. Chem. A 108 (2004) 3865
64. Coote M.L., Pross A., and Radom L. In: Brändas E.J., and Kryachko E.J. (Eds). Fundamental World of Quantum Chemistry: A Tribute to the Memory of Per-Olov Löwdin vol. III (2004), Kluwer-Springer, Dordrecht 563-579
65. Izgorodina E.I., Coote M.L., and Radom L. J. Phys. Chem. A 109 (2005) 7558
66. Steinfeld J.I., Francisco J.S., and Hase W.L. Chemical Kinetics and Dynamics (1989), Prentice Hall, Englewood Cliffs, New Jersey
67. Van Speybroeck V., Van Neck D., Waroquier M., Wauters S., Saeys M., and Martin G.B. J. Phys. Chem. A 104 (2000) 10939
68. Nordholm S., and Bacskay G.B. Chem. Phys. Lett 42 (1976) 253
69. G.B. Bacskay, Unpublished computer program, written in Fortran.
70. East A.L.L., and Radom L. J. Chem. Phys. 106 (1997) 6655
71. Barone V., and Cossi M. J. Phys. Chem. A 102 (1998) 1995
72. In: Lide D.R. (Ed). CRC Handbook of Chemistry and Physics (2000), CRC Press, Boca Raton, FL
73. Deady M., Mau A.W.H., Moad G., and Spurling T.H. Makromol. Chem. 194 (1993) 1691
74. Olaj O., Vana P., and Zoder M. Macromolecules 35 (2002) 1208
75. Leung B.O., Reid D.L., Armstrong D.A., and Rauk A. J. Phys. Chem. A 108 (2004) 2720
76. Kajiwara A., and Kamachi M. Macromol. Chem. Phys. 201 (2000) 2165
77. Burnett G.M., and Wright W.W. Proc. R. Soc. (Lond.) A 211 (1954) 41