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

作　　者：邢波[1] 

机构地区：[1]北京市理化分析测试中心,北京100089

出　　处：《现代科学仪器》2013年第3期118-122,128,共6页Modern Scientific Instruments

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。IR spectra calculated relative to compounds including n-C40H82-1inear alkane,all-cis-C40H44-1inear 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.

关 键 词：计算化学 傅立叶变换红外光谱仪 有机物 

分 类 号：O641.1[理学—物理化学]