Macromolecular Research

The Polymer Society of Korea (한국고분자학회)
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A Theoretical Synthesis of Poly(methyl methacrylate) (PMMA) by the Molecular Orbitals Calculation

  • Kim, Jong-Too (Department of Chemistry, College of Natural Science, Keimyung University) ;
  • Kim, Ui-Rak (Department of Chemistry, College of Natural Science, Keimyung University) ;
  • Akira Imamura (Department of Chemistry, Faculty of Science, Hiroshima University)
  • Published : 2000.12.01
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Abstract

The theoretical synthesis of the isotactic and syndiotactic 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 PM$_3$ 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 matrix 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 isotatic and syndiotactic poly(methyl methacrylate).

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