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采用计算化学方法鉴别C-H键红外吸收特征
Feature Discrimination of Infrared Absorptions of C-H Bonds by Computational Chemistry
【摘要】 经过计算,得到链式饱和烷烃n-C40H82、全顺式-C40H44烯、全反式-C40H44烯、丙烯、乙炔和苯的红外谱图。得出结论:经综合分析这些常见的C-H键红外吸收的理论峰值的特点后,研发出每种C-H键相对应的1个最主要的特殊红外吸收特征,并对照文献中的实验数据,确定出具有实用性能的特征红外吸收波数,完全可以用此方法以简便、快速地判断样品中C-H键类型。
【Abstract】 IR spectra calculated relative to compounds including n-C40H82-linear alkane,all-cis-C40H44-linear alkene,all-trans-C40H44-linear alkene,propene,acetylene and benzene were obtained in the paper.A conclusion was drawn as the follows:basing on the analyses about the features of the theoretical characteristic IR absorptions of the usual C-H bonds,the solo important characteristic IR absorption for every type of C-H bond was selected,and by comparing with the experimental values in literatures,the practical value was determined.This can be thoroughly used for conveniently identifying the types of C-H bonds in the samples.
【Key words】 Computational chemistry; Fourier Transform infrared instrument; Organic matter;
- 【文献出处】 现代科学仪器 ,Modern Scientific Instruments , 编辑部邮箱 ,2013年03期
- 【分类号】O641.1
- 【下载频次】206