摘要
借助计算化学分析手段,将包合物的IR和Raman光谱与B3LYP/6-31G(d)水平下的计算光谱对比,研究分析可用于棉织物防蚊驱虫整理的1-氯均三嗪-β-环糊精(MCT-β-CD)与高效氯氰菊酯的包合物。包合单体由环糊精的大口端插入其内腔。在实验谱图与计算谱图中观测到C=O伸缩振动峰,说明包合物分子的一氯均三嗪基团不是以C-O-盐的形式存在,而是以C=O双键的形式存在。
The inclusion complex of cypermethrin （CYPERM） with MCT-β-CD, which can be used in fabric Anti-mosquito finishing was synthetized, and then analysis by FT-1R and Raman spectrum in conjugation with DFT calculations performed on MCT-β-CD and CYPERM/MCT-β-CD at B3LYP/6-31G（d） level. We noticed that CYPERM inserts inside the cavity of MCT-β-CD from the larger opening of toroid. The stretching vibration of C=O can be observed in both predict spectra and experimental ones. It reveals that C-O- existence as ketone form not in salt form.
出处
《广东化工》
CAS
2013年第2期16-17,19,共3页
Guangdong Chemical Industry
基金
湖北省自然科学基金2010CDA089
