Theoretical study on the polymerization mechanism of substituted maleimides by using a chiral catalyst with Zn |
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Authors: | Kenzi Hori Kenjiro OnimuraTsutomu Oishi |
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Institution: | Department of Applied Chemistry and Chemical Engineering, Faculty of Engineering, Yamaguchi University, Tokiwadai, Ube 755-8611, Japan |
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Abstract: | It is possible to synthesize poly(N-substituted maleimide) by using a chiral complex consisting of a zinc and N-diphenylmethyl-1-benzyl-2-pyrrolidinoethanamine (DPhBP). The optical specific rotations α]43525 in obtained polymers depend on the chirality of ligands in the catalysts. In the present study, density functional theory (DFT) calculations were adopted to investigate the polymerization mechanism in detail. The bulky diphenylmethyl group in the chiral ligand is effective to enhance the formation of the product in the initiation reaction. The geometry related to the pyrrolidine ring of the chiral ligand in the Zn catalyst is responsible for determining the configuration of polymers. It was also confirmed that the bulky substituent on the N atom of the N-substituted maleimide is another factor for obtaining polymers with high α]43525. |
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Keywords: | polymerization chiral ligand density functional theory |
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