Theoretical Researches on the Recognizing Characteristics of Atrazine Imprinted Polymers with Different Functional Monomers

• 作者: CHEN Kai-Yin JIN Rui-Fa LIU Jun-Bo SUN Jia-Ni TANG Shan-Shan
• 来源期刊: 结构化学
• 学科: 化学
• 关键词: 阿特拉津 功能单体 印迹聚合物 特征识别 麻省理工学院 莠去津 模板分子 结构优化
• 年，卷（期）: 2012,（12）
• 页码范围: 1794-1802
• 页数: 9页
• 分类号: O632.51|X592
• 语种: 英文

摘要

As a widely used herbicide, the threat of atrazine to both environment and health of people has become the focus. Therefore, the research and analysis of atrazine are getting more important. In this work, the MIT was used to detect atrazine theoretically. Atrazine was taken as a template molecule. MAA, MMA and TFMAA were taken as the functional monomers, respectively. The geometry optimization, the nature of hydrogen bonds, the NBO charge, and the binding energies of the imprinted molecule with the functional monomers were investigated at the B3LYP/6-31g(d,p) level. Results indicated that atrazine had the strongest interaction with TFMAA. When the ratio of atrazine and TFMAA was 1:6, the amount of H-bond formed from atrazine and TFMAA was the largest. Moreover, TFMAA owned the largest binding energy with atrazine while MMA owned the smallest. The study is helpful to interpret experiment phenomena of molecular imprinting and select better functional monomers.

作者信息

序号	姓名	单位	发文数	被引次数	H指数	G指数
1	TANG Shan-Shan		2	0	0.0	0.0
2	LIU Jun-Bo		1	0	0.0	0.0
3	SUN Jia-Ni		1	0	0.0	0.0
4	CHEN Kai-Yin		1	0	0.0	0.0
5	JIN Rui-Fa		1	0	0.0	0.0