乙醇丙酮体系的广义二维相关近红外光谱分析

Near-infrared and Generalized Two-dimensional Correlation Spectroscopy Analysis of Acetone and Ethanol System

利用近红外及二维相关光谱进行了丙酮乙醇两种试剂体系的结构分析。首先检测30~50℃范围内（每隔2℃）的近红外光谱,结合近红外光谱、二维相关光谱及相关文献,对乙醇丙酮体系的分子结构（特别是氢键）进行了分析。近红外光谱的特征峰在一维图上变化不明显,借助于二维相关分析,提高了分辨率和可解释性。特别是分析了两种氢键羟基的存在,发现了烯醇羟基形成氢键及甲基与羰基形成氢键的证据,确定了不同分子结构之间的变化先后顺序,并进行了本体系近红外峰的归属。研究结果将有利于更深刻地理解该类试剂,为其进一步研究和使用提供参考。

The structure analysis of acetone and ethanol system have been investigated by FT-NIR （ Fourier transform near-infra- red） spectroscopy and generalized two-dimensional （2D） correlation spectroscopy. First,the FT-NIR spectra were measured over a temperature range of 30 - 50 ℃ （ every 2 ℃ ） ,then,combining near-infrared spectroscopy, generalized 2D correlation spectrosco- py,and references,the molecular structures （ especially the hydrogen bond） of acetone and ethanolwas analyzed. The change of feature peaks is not obviously in the 1D NIR spectroscopy,the resolution is improved via 2D correlation spectroscopy which make it easy to elucidate spectroscopy. Especially,two kinds of hydrogen bonded hydroxyl were ensured as hydrogen bond from enolic hydroxyl, and the hydrogen bond between methyl and carbonyl group. The work will be benefit to the deeper understanding of these reagents.and will be helpful to the further investization and utility.