氯代环丙烷振动光谱和简振模分析的理论研究  

THEORETICAL STUDY ON THE VIBRATIONAL SPECTRA AND NORMAL MODE ANALYSIS OF CHLOROCYCLOPROPANE

作　　者：庞岳[1] 张宇蕾[1] 廖玉婷[2] 马思渝[1] 

机构地区：[1]北京师范大学化学系,北京100875 [2]东华理工学院应用化学系,江西抚州344000

出　　处：《北京师范大学学报（自然科学版）》2005年第5期503-506,共4页Journal of Beijing Normal University(Natural Science)

基　　金：北京市自然科学基金资助项目(2042013)

摘　　要：用B3LYP/AUG-cc-pVDZ方法,优化氯代环丙烷的几何构型.在此基础上,进行简振频率、红外光谱、拉曼光谱以及简振模的计算.根据所得数据,对氯代环丙烷的振动光谱、简振模振动方式与分类、简振模与振动光谱的对应关系进行了详细分析和讨论.The geometry of chlorocyclopropane is optimized by using B3LYP/AUG-cc-pVDZ method. On this basis, the vibrational frequencies, infrared spectrum, Raman spectrum and normal modes are calculated by the same method. According to the obtained data, the vibrational spectra, the form and classification of the normal mode vibration, the relationship between the normal mode and the spectrum are analysed and discussed in detail.

关 键 词：氯代环丙烷 B3LYP/AUG-cc-pVDZ方法 振动光谱 简振模分析 

分 类 号：O621.13[理学—有机化学] O657.3[理学—化学]