157.コンピューターを用いたメタクリル酸エステルのコンホメーション解析
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Conformational analysis of L-methyl lactate methacrylate (MLAM) was performed by molecular mechanics, semi empirical molecular orbital, and ab initio molecular orbital method. Spartan 04 (Wavefunction, Inc., Irvine, CA) was used as a software. In order to simplify the calculation, the results for methyl acetate and methyl methacrylate were applied for the calculation of MLAM. Many stable conformers were found indicating MLAM could take various conformations. In some of these stable conformers, ester oxygene and carbonyl oxygen atoms formed cage like structure. Such a structure may enhance the solubility of methal complexes which were used as catalysts in atom transfer polymerization of MLAM.
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