| 학회 |
한국고분자학회 |
| 학술대회 |
2007년 가을 (10/11 ~ 10/12, 일산킨텍스) |
| 권호 |
32권 2호 |
| 발표분야 |
고분자 합성 |
| 제목 |
Mechanism of Initiation and Propagation of n-Hexyl Isocyanate by Sodium Benzanilide from DFT Calculations |
| 초록 |
Recently we found sodium benzanilide (Na-BA) as a very fascinating initiator for the polymerization of n-hexyl isocyanate (HIC) in that it does the dual function of initiation as well as chain end protection. We proposed a structure for the initiator as a self-assembled cluster of five Na-BA molecules to form a weakly interacting pentameric ring. In order to confirm the hypothesis, we investigated the tendency of Na-BA toward cluster formation in the polymerization condition. We used density functional theory (DFT) in combination with the Poisson-Boltzmann continuum-solvation model to calculate the relative populations of (Na-BA)n clusters (n=1-6) in THF at 198 K and compared the DFT energy calculations of the initiator structures with results of the polymerization. |
| 저자 |
유희수1, 김재기1, 민준근1, 최철호2, 장윤희1, 이재석1
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| 소속 |
1광주과학기술원, 2경북대 |
| 키워드 |
n-Hexyl Isocyanate; Sodium Benzanilide; DFT
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| E-Mail |
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