| 학회 |
한국고분자학회 |
| 학술대회 |
2011년 봄 (04/07 ~ 04/08, 대전컨벤션센터) |
| 권호 |
36권 1호 |
| 발표분야 |
고분자 합성 |
| 제목 |
Theoretical Investigation on the Chemical Structure-Performance Relationship of Internal Donors in Ziegler-Natta Catalyst for Propylene Polymerization |
| 초록 |
The effect of chemical structure of an internal donor on the performance of Ziegler-Natta catalyst was investigated by using density functional theory. We firstly revealed four kinds of active sites created by the coadsorption of an internal donor and TiCl4 on the (110) surface of MgCl2. We also investigated the catalytic activity and stereoselective behavior of each active site from the calculation of activation energies required to overcome transition state. Our analysis indicates that internal donors located in the vicinity of active sites convert aspecific site into isospecific one by creating suitable chiral environment. Moreover, destabilization of resting state due to steric hindrance between a growing chain and an internal donor increases catalytic activity. Finally, we demonstrated the structure-performance relationship of internal donors by comparing activation energies of the active sites with various kinds of maleate molecules. |
| 저자 |
이진우, 박준려
|
| 소속 |
삼성토탈 |
| 키워드 |
Ziegler-Natta catalyst; Internal Donor; Isotacticity; Activity; DFT
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| E-Mail |
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