Abstract
The quantum-chemical simulation of possible reactions occurring at the initial stage of the free-radical polymerizations of styrene and methyl methacrylate in the presence of fullerene C60 is performed. The reactions of interaction between initiating and model short-chain growing radicals containing from one to three monomer units with fullerene are considered. It is shown that, at the initial stage of styrene polymerization, the addition of short-chain growing radicals to fullerene predominates (with respect to the reaction of chain propagation). In the case of methyl methacrylate polymerization in the presence of fullerene C60, the induction period is absent because of a higher probability of the initiation and chain propagation reactions (compared with the chain-termination reaction of short growing poly(methyl methacrylate) chains on fullerene C60). The formation of bis- and trisadducts of fullerene C60 with short-chain styrene and methyl methacrylate growing radicals is analyzed. The quantum-chemical simulation results are confirmed by electron spectroscopy and ESR studies.
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D. Stewart and C. T. Imrie, Chem. Commun., No. 11, 1383 (1996).
K. Kirkwood, D. Stewart, and C. T. Imrie, J. Polym. Sci., Part A: Polym. Chem. 35 (15), 3323 (1997).
T. Cao and S. E. Webber, Macromolecules 29 (11), 3826 (1996).
T. Cao and S. E. Webber, Macromolecules 28 (10), 3741 (1995).
M. Seno, H. Fukunaga, and T. Sato, J. Polym. Sci., Part A: Polym. Chem. 36 (16), 2905 (1998).
A. G. Camp, A. Lary, and W. T. Ford, Macromolecules 28 (23), 7959 (1995).
W. T. Ford, T. D. Graham, and T. H. Mourey, Macromolecules 30 (21), 6422 (1997).
W. T. Ford, T. Nishioka, S. C. McCleskey, T. H. Mourey, and P. Kahol, Macromolecules 33 (7), 2413 (2000).
Y. Chen and K.-Ch. Lin, J. Polym. Sci., Part A: Polym. Chem. 37 (15), 2969 (1999).
R. K. Yumagulova, S. I. Kuznetsov, D. R. Diniakhmetova, A. K. Frizen, V. A. Kraikin, and S. V. Kolesov, Kinet. Catal. 57 (3), 380 (2016).
R. K. Yumagulova, N. A. Medvedeva, S. I. Kuznetsov, V. A. Kraikin, and S. V. Kolesov, Kinet. Catal. 55 (1), 64 (2014).
R. K. Yumagulova, S. I. Kuznetsov, and S. V. Kolesov, Polym. Sci., Ser. B 50 (7–8), 168 (2008).
R. Kh. Yumagulova, Yu. N. Biglova, S. I. Kuznetsov, I. A. Ionova, S. V. Kolesov, and Yu. B. Monakov, Polym. Sci., Ser. A 50 (3), 260 (2008).
D. N. Laikov, PRIRODA, Electronic Structure Code. Version 6(2006).
D. N. Laikov and Y. A. Ustynyuk, Russ. Chem. Bull. 54, 820 (2005).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77 (18), 3865 (1996).
E. Ya. Misochko, A. V. Akimov, V. A. Belov, D. A. Tyurin, and D. N. Laikov, J. Chem. Phys. 127, 084301 (2007).
A. F. Shestakov, Russ. J. Gen. Chem. 78 (4), 811 (2008).
D. R. Diniakhmetova, A. K. Friesen, and S. V. Kolesov, Int. J. Quantum Chem. 116 (7), 489 (2016).
D. Sh. Sabirov and R. G. Bulgakov, Comput. Theor. Chem. 963 (1), 185 (2011).
D. Sh. Sabirov and R. G. Bulgakov, Chem. Phys. Lett. 506 (1–3), 52 (2011).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmanil, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian 09, Revision C.01 (Gaussian, Inc., Wallingford, CT, 2010).
J. R. Morton, F. Negri, and K. F. Preston, Acc. Chem. Res. 31 (2), 63 (1998).
P. J. Krusic, E. Wasserman, P. N. Keizer, J. R. Morton, and K. F. Preston, Science 254 (5035), 1183 (1991).
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Original Russian Text © D.R. Diniakhmetova, A.K. Frizen, R.Kh. Yumagulova, S.V. Kolesov, 2018, published in Vysokomolekulyarnye Soedineniya, Seriya B, 2018, Vol. 60, No. 3, pp. 259–266.
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Diniakhmetova, D.R., Frizen, A.K., Yumagulova, R.K. et al. Simulation of Potentially Possible Reactions at the Initial Stages of Free-Radical Polymerization of Styrene and Methyl Methacrylate in the Presence of Fullerene C60. Polym. Sci. Ser. B 60, 414–420 (2018). https://doi.org/10.1134/S156009041803003X
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DOI: https://doi.org/10.1134/S156009041803003X