A Theoretical Synthesis of Poly(methyl methacrylate) (PMMA) by the Molecular Orbitals Calculation

Jong Too Kim; Ui Rak Kim; Akira imamura

Korea Polymer Journal, Vol.8, No.6, 292-297, December, 2000

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A Theoretical Synthesis of Poly(methyl methacrylate) (PMMA) by the Molecular Orbitals Calculation

Jong Too Kim, Ui Rak Kim^†, and Akira imamura¹

Department of Chemistry, College of Natural Science, Keimyung University, Daegu 704-701, Korea
¹Department of Chemistry, Faculty of Science, Hiroshima University, Hiroshima 730, Japan

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The theoretical synthesis of the isotactic poly(methyl methacrylate) were carried out as a model for real polymerization reactions following the normal chain reaction processes by repeating the uniform localization of wave functions with inclusion of the interaction between the end group of the cluster and an attaching molecule by the elongation method, and then, the calculated value was compared with the usual PM3 calculation. The results revealed that a reaction of cluster with monomer molecules has made it possible to calculate the electronic structure and total energy of polymer with nearly infinite length and a matrx of constant dimension. The isotactic poly(methyl methacrylate) is more stable than syndiotactic one. The same tendency have been found between the experimentally measured properties and a calculated total energy to explain the chain motion in isotactic and syndiotactic poly(methyl methacrylate).

[References]

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[1] Hehre WJ, Radom L, Dople JA, Schleyer PVR, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986 (1986)

[2] Seel M, Del Re G, Ladik J, J. Comput. Chem., 3, 451 (1982)

[3] Imamura A, Aoki Y, Chem. Phys. Lett., 130, 390 (1986)

[4] Aoki Y, Imamura A, Morokuma K, Theory Chim. Acta, 75, 247 (1989)

[5] Suzuki M, Imamura A, Int. J. Quantum Chem., 35, 613 (1989)

[6] Ladik J. Seel M, Phys. Rev., B, Condens. Matter, 13, 5338 (1976)

[7] Imamura A, Aoki Y, Maekawa K, J. Chem. Phys., 95, 5419 (1991)

[8] Aoki Y, Imamura A, J. Chem. Phys., 97, 8432 (1992)

[9] Maekawa K, Imamura A, J. Chem. Phys., 98, 534 (1993)

[10] Maekawa K, Imamura A, Int. J. Quantum Chem., 47, 449 (1993)

[11] Raether G, Aoki Y, Imamura A, Int. J. Quantum Chem., 74, 35 (1999)

[12] Magnasco V, Perico A, J. Chem. Phys., 47, 971 (1967)

[13] Magnasco V, Perico A, J. Chem. Phys., 48, 800 (1968)

[14] Robinson RP, Wright TM, Burstein AH, J. Biomed. Mater. Res., 15, 203 (1981)

[15] Hench LL, Ethridge EC, Biomaterials, An Interfacial Approach, Academic Press, NY, U.S.A., 1982 (1982)

[16] Ono T, Iwamoto N, Kataoka H, Taniguchi Y, Kimura M, Kunimoto T, Trans. Am. Soc. Artif. Intern. Organs., 28, 38 (1982)

[17] Larsson R, Artifical Organs, 3[suppl.], Proc. Second Meeting of the International Society of Artificial Organs., New York City, NY., U.S.A., 1979, pp. 239-244 (1979)

[18] Sutton LE, Table of Interatomic Distance and Configuration in Molecules and Ions, Chemical Society, London, 1958; Supplement (1965)

[19] Sundarajan PR, Flory PJ, J. Am. Chem. Soc., 96, 5025 (1974)

[20] Connor TM, Hartland A, Phys. Lett., 23, 662 (1966)

[21] Hatada K, Ohta Y, Okamato Y, Kitayama T, Yuki H, Preprint of the 25th Symposium of High Polymer Society., Japan, 1976, pp 1485 (1976)

[22] Hatada K, Kitayama T, Okamoto Y, Ohta K, Umemura Y, Yuki H, Makromol. Chem., 178, 617 (1977)

[23] Higgins JS, Aiien G, Brier PV, Polymer, 13, 157 (1972)