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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Modeling of Covalent-Organic Polyhedra Based on Schiff Base Formation

2012년 2월 10일 11시 25분 10초
PHYS.P-282 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
4월 25일 (수요일) 18:00~21:00
저자 및
김대진, 정동현, 국혜인, 최기항1, 최승훈
(주)인실리코텍, Korea
1고려대학교 화학과, Korea
Schiff base containing imine bonds has the polydentate nature which makes covalent-organic polyhedral based on Schiff base (COP-SB) excellent scaffolds for the coordination of multiple metal ions. These multimetallic complexes frequently exhibit intriguing magnetic, catalytic, or supramolecular behavior. Supramolecular behavior of COP-SB may be a positive characteristic for application to hydrogen storage because it can take up and release hydrogen reversibly with fast kinetics. In this work, we suggest new models of COP containing Schiff bases. COP-SB can be synthesized by the [6+4] condensation which means that 6 dialdehyde molecules with 4 triamine molecules make 12 imine bonds. During the reversible process of imine bond formation and break, the reaction is driven toward the most stable product, and this process is called dynamic covalent bond. For the utilization of dynamic covalent bond, exothermic process is predominant in the experimental synthesis. So, modeled COP-SBs are constructed by the combination of various dialdehyde and triamine reactants. Density functional theory (DFT) calculations are performed for the prediction of thermodynamic stabilities of reactant and product. In this work, we investigate the synthetical probability by means of calculated reaction energy of COP-SBs. Low symmetry and introduction of hydroxyl group enhance the stability of COP-SBs.