摘要
本文利用b3lyp/6-31G(d)的方法对苯乙醇胺A分子和离子的结构和红外振动光谱的特点进行了研究。研究发现根据分子振动类型的不同,苯乙醇胺A的红外振动光谱主要分布在(0~400)、(400~1330)和(1330~4000)cm^(-1) 3个区域,且光谱中出现了简并和无红外活性的现象。与苯乙醇胺A分子的红外振动光谱相比,苯乙醇胺A离子的红外振动光谱在相同区域中谱线的数目、强度和对应的分子振动类型都有了较大的不同,且离子光谱中最强峰和次强峰的位置都出现了明显的偏移。
The structure and Infra-red spectrum of benzolamine A molecular and ion are studied by the method of b3lyp/6-31G（d）. After researched, the result showed that the infra-red spectrum of benzolamine A mainly lie in three different regions, according to vibration modes, which were （0-400）.（400-1330） and （1330-4000） cm^-1, and the phenomenon of degeneration and non-infrared activity appear in the spectrum. Compared to the spectrum of benzolamine A, the number,intensity of the spectral line and the type of molecular vibration of benzolamine A ion are distinctly different. Besides, there was obvious shift in the ionic spectrum, compared with the positions of the strongest and stronger peaks in the neutral molecule spectrum.
作者
刘存海
柳叶
李荫
孙晓伟
LIU Cun-hai;LIU Ye;LI Yin;SUN Xiao-wei(Aeronautical Basic College, Naval Aviation University, Yantai 264001, China)
出处
《化学工程师》
CAS
2018年第6期19-21,6,共4页
Chemical Engineer
关键词
苯乙醇胺A
密度泛函理论
红外光谱
红外活性
benzolamine A
density functional theory
infra-red spectrum
infrared activity
