摘要
使用Gaussian软件对波谱分析课程中两种手性对映体进行了计算,分析了其红外光谱、VCD光谱和ECD光谱以及其HOMO与LUMO的特点,发现其红外光谱中碳氧双键和单键的振动与对应峰值契合,并且其VCD和ECD光谱关于x轴相互对称。HOMO和LUMO的分布也有不同的特点,HOMO分布在所有原子上,而LUMO只分布在苯并吡咯上。然后论文分析了SN2取代反应怎么寻找过渡态要注意的细节,是书本静态图片的有益补充。
Gaussian software was used to calculate two kinds of chiral enantiomers in the course of Spectrum Analysis.The infrared spectrum,VCD spectrum,ECD spectrum,as well as the characteristics of HOMO and LUMO,were analyzed.It was found that the vibration of carbon and oxygen double bond and single bond in the infrared spectrum were consistent with the corresponding peak value,and VCD and ECD spectra were symmetric with respect to X-axis.And HOMO and LUMO were distributed differently,HOMO was distributed on all the atoms,and LUMO was distributed only on benzopyrrole.How to find the transition state of SN2 substitution reaction was analyzed in detail,which was a useful supplement to the still pictures in the book.
作者
朱玉俊
武亚南
赵宇培
ZHU Yu-jun;WU Ya-nan;ZHAO Yu-pei(Clinic Medical College of Anhui Medical University,Anhui Hefei 230012;School of Petroleum and chemical Engineering,Changzhou University,Jiangsu Key Laboratory of Advanced Catalytic Materials and Technology,Jiangsu Changzhou 213164,China)
出处
《广州化工》
CAS
2021年第13期151-153,共3页
GuangZhou Chemical Industry
基金
安徽医科大学临床医学院教研项目(2020XJ007)。
