摘要
在制备二苯并噻吩(DBT)分子印迹聚合物的过程中,采用密度泛函理论方法在B3LYP/6-311++G(d,p)基组水平上,依据结合能最小原则为DBT分子选择合适的功能单体,并分析两者间的相互作用。研究结果表明:DBT结构和振动频率的理论值与实验值基本吻合,该理论计算方法是合理的;与功能单体2-乙烯基吡啶和2-丙烯酰胺-2-甲基丙磺酸相比,甲基丙烯酸(MAA)和DBT的结合能值最小为-14.797kJ/mol,表明DBT和MAA作用较强,是较好的功能单体;复合前后DBT、MAA的振动频率变化并结合自然键轨道理论(NBO)体系电荷分布,揭示DBT和MAA相互作用的本质,主要由氢键贡献。同时,吸附实验结果验证了MAA对DBT具有强的识别性和亲和性。
During the preparation of dibenzothiophene （DBT） molecularly imprinted polymers, the optimum functional monomer for DBT molecule has been selected by density functional theory （DFT） calculation at B3LYP/6-311＋＋G（d, p） level, and the interaction between them has been investigated. The results indicated that theoretical values of structure of DBT agreed well with the experimental values and calculated frequencies were in good accordance with the experiment results for DBT, suggesting that this method could be a useful tool for selecting monomer for DBT. Compared with the functional monomer of 2 vinyl pyridine and 2-acrylamide^2 methyl sulfuric acid, the binding energy between DBT and methacrylic acid （MAA） was the lowest as--14. 797 kJ/mol. MAA was selected as the optimum monomer since its binding ability of MAA towards DBT is stronger than the other two monomers. Theoretical IR frequencies of DBT and MAA were investigated before and after complexing, and natural bonding orbital （NBO） theory was applied for studying the charge distribution. It revealed that the origin interaction between DBT and MAA is the hydrogen bond which contributes dominantly to interaction energy. It has been verified through adsorption experi- ments that MAA possesses good recognition and affiliation ability towards DBT.
出处
《中国科技论文》
CAS
北大核心
2013年第6期506-511,共6页
China Sciencepaper
基金
长江学者与创新团队发展计划资助项目(IRT0972)
国家自然科学基金资助项目(51152001
21176169
20971094
51002102)
山西省自然科学基金资助项目(2009011012-4)
高等学校博士学科点专项科研基金资助项目(20101402110007)
山西省国际科技合作项目(2010081017)
山西省回国留学人员科研资助项目(2012-038)
关键词
材料物理与化学
分子印迹聚合物
二苯并噻吩
密度泛函理论
功能单体
material physics and chemistry
molecular imprinting polymer
dibenzothiophene
density functional theory
function-al monomer
