A density functional theory study of poly (vinyl chloride) (PVC) free radical polymerization

Macromolecular Symposia

Volumn 302, Issue 1, 2011, Pages 100-109

  Cuccato, Danilo ^a   Dossi, Marco ^a   Moscatelli, Davide ^a   Storti, Giuseppe ^a  

^a POLITECNICO DI MILANO   (Italy)

Author keywords

kinetic; poly (vinyl chloride); polymerization; quantum chemistry; secondary reactions

Indexed keywords

A-DENSITY; B3LYP FUNCTIONALS; BASIS SETS; CALCULATED VALUES; CHAIN TRANSFER; COMPUTATIONAL EVALUATION; EXCHANGE AND CORRELATION; EXPERIMENTAL DATA; KINETIC CONSTANT; LOW-MOLECULAR-WEIGHT POLYMERS; PROPAGATION STEP; RADICAL REACTIONS; SECONDARY REACTIONS; STRUCTURAL DEFECT; VINYL CHLORIDES;

ATOM TRANSFER RADICAL POLYMERIZATION; CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; FREE RADICALS; FUNCTIONAL POLYMERS; POLYMERS; POLYVINYL CHLORIDES; QUANTUM CHEMISTRY; QUANTUM THEORY; RATE CONSTANTS; REACTION KINETICS;

FREE RADICAL POLYMERIZATION;

EID: 79953291436     PISSN: 10221360     EISSN: 15213900     Source Type: Journal    
DOI: 10.1002/masy.201000057     Document Type: Conference Paper

References (22)

1. D. Braun, J. Polym. Sci. Pol. Chem. 2004, 42, 578.
2. R. Bacaloglu, M. Fisch, Polym. Degrad. Stabil. 1994, 45, 301.
3. W. H. Starnes, Prog. Polym. Sci. 2002, 27, 2133.
4. K. Van Cauter, B. J. Van den Bossche, V. Van Speybroeck, M. Waroquier, Macromolecules 2007, 40, 1321.
5. T. Junkers, C. Barner-Kowollik, J. Polym. Sci. Pol. Chem. 2008, 46, 7585.
6. J. M. Asua, S. Beuermann, M. Buback, P. Castignolles, B. Charleux, R. G. Gilbert, R. A. Hutchinson, J. R. Leiza, A. N. Nikitin, J. P. Vairon, A. M. van Herk, Macromol. Chem. Phys. 2004, 205, 2151
7. M. Buback, Macromol. Symp. 2008, 275-276, 90
8. A. N. Nikitin, R. A. Hutchinson, M. Buback, P. Hesse, Macromolecules 2007, 40, 8631
9. J. Barth, M. Buback, P. Hesse, T. Sergeeva, Macromolecules 2010, 43, 4023.
10. R. S. Lehrle, C. S. Pattenden, Polym. Degrad. Stabil. 1999, 63, 153.
11. D. Moscatelli, C. Cavallotti, M. Morbidelli, Macromolecules 2006, 39, 9641.
12. M. Dossi, G. Storti, D. Moscatelli, Macromolecular Symposia 2010, 289, 119.
13. S. E. Levine, L. J. Broadbelt, Polym. Degrad. Stabil. 2008, 93, 941.
14. W. Kohn, A. D. Becke, R. G. Parr, Journal of Physical Chemistry 1996, 100, 12974.
15. A. D. Becke, Journal of Chemical Physics 1993, 98, 5648.
16. W. Y. C. Lee, R. G. Parr, Phys. Rev. B 1988, 37, 785.
17. C. Y. Peng, P. Y. Ayala, H. B. Schlegel, M. J. Frisch, Journal of Computational Chemistry 1996, 17, 49.
18. R. C. Gaussian 03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford CT 2004.
19. G. N. Schaftenaar, J. H., J. Comput. -Aided Mol. Design 2000, 14, 123.
20. E. I. Izgorodina, M. L. Coote, Chem. Phys. 2006, 324, 96.
21. T. De Roo, J. Wieme, G. J. Heynderickx, G. B. Marin, Polymer 2005, 46, 8340.
22. J. Purmova, K. F. D. Pauwels, W. van Zoelen, E. J. Vorenkamp, A. J. Schouten, M. L. Coote, Macromolecules 2005, 38, 6352.