CAJ | 학술논문

采用Hyperchem8.0计算酮洛芬对映异构体的分子结构及能量，证明(S)-布洛芬的能量比(R)-酮洛芬略低。以(S)-酮洛芬为模板分子，4-乙烯吡啶（4-VP）、丙烯酰胺（AM）及α-甲基丙烯酸（MAA）为功能单体，模拟及探讨不同功能单体对酮洛芬的结合能，结果显示4-VP与模板分子所形成复合物的结合能较AM略大，模型稳定性和预测能力俱佳，为混旋酮洛芬的拆分打下了理论基础。
채용Hyperchem8.0계산동락분대영이구체적분자결구급능량，증명(S)-포락분적능량비(R)-동락분략저。이(S)-동락분위모판분자，4-을희필정（4-VP）、병희선알（AM）급α-갑기병희산（MAA）위공능단체，모의급탐토불동공능단체대동락분적결합능，결과현시4-VP여모판분자소형성복합물적결합능교AM략대，모형은정성화예측능력구가，위혼선동락분적탁분타하료이론기출。
The optimal geometry configurations, energies of Ketoprofenwere simulated by Hyperchem8.0 software, the results indicated that the energy of S-Ketoprofenslightly below the R-Ketoprofen energy. A molecular simulation method for molecularly imprinted polymerization system using S-Ketoprofen as template and 4-vinyl pyridine (4-VP),methacrylicacid (MAA) and acrylicamide (AM) as functional monomers was presented. The optimal geometry configuration, energy, reaction ratio and binding energy of thepre-polymerization systems were simulated by a semi-empirical method (PM3) and Amber MM methods with Hyperchem8.0 software. The results show that MAA gives stronger bonding interaction with S-Ketoprofethan other monomer molecules studied. The model with good stability and predictability, and it provided valuable basic data for designing and optimizing treatment process.