摘要
采用量子化学方法对三聚氰胺(MEL)与丙烯酰胺(AM)单体分子印迹的相互作用进行了理论研究。以MEL为印迹分子,AM为功能单体,采用pbelpbe方法和6-31G(d,p)基组,运用Gaussian 09软件模拟印迹分子与功能单体分子印迹聚合物预组装体系的构型,讨论印迹分子与功能单体在其印迹比例不同时形成复合物的成键情况、自然键轨道分析方法(NBO)电荷的变化及反应的结合能,探讨MEL与AM功能单体分子印迹的作用原理及其相互作用的强弱。结果表明:MEL印迹分子与AM功能单体通过氢键的相互作用形成分子结构相互补的有序状态复合物,当MEL印迹分子与AM功能单体印迹比例为1:6时,其复合物的结合能最低,电荷转移趋势总体最大,复合物中有9个氢键作用活性位点。
The quantum chemical method was applied for theoretical investigation into the interaction between melamine （MEL） and acrylamide （AM） in molecularly imprinted polymers （MIPs）. The pre-assembly system of MEL as the imprinting molecule and AM as the functional monomer in the MIPs was simulated based on the density functional theory （DFT） at the pbe1pbe/6-31G（d,p） level using Gaussian 09 software. Moreover, the formation of hydrogen bonds, natural bond orbital （NBO） charge and binding energy of MEL/AM complexes in different proportions were explored, and the mechanism and extent of interaction between MEL and AM were illustrated. Results indicate that MEL/AM complexes with ordered and complementary structure could be formed via hydrogen bonding interactions. The lowest binding energy was observed at MEL：AM ratio = 1：6. Furthermore, the trend of charge transfer was the biggest overall and there were 9 active sites in the formed complex. This study may provide a theoretical foundation for improved understanding of the principle of MEL molecular imprinting.
出处
《食品科学》
EI
CAS
CSCD
北大核心
2013年第17期96-101,共6页
Food Science
基金
吉林省科技发展计划项目(20130206099SF)
吉林省自然科学基金项目(201215180)
关键词
三聚氰胺
丙烯酰胺
分子印迹
氢键
计算模拟
melamine
acrylamide
molecular impdnting
hydrogen bond
computer simulation
