物理化学学报2017，Vol.33Issue(5)：1043-1050,8.DOI:10.3866/PKU.WHXB201702083
液态聚乙二醇CH2剪切振动和扭转振动——拉曼光谱和密度泛函理论计算
CH2 Scissor and Twist Vibrations of Liquid Polyethylene Glycol——Raman Spectra and Density Functional Theory Calculations
摘要
Abstract
A new method is developed to effectively study the contributions of various coexisting conformations to the actual vibrational spectrum of liquid polyethylene oxide (PEO).By defining six conformations for the -(CH2CH2O)-unit,four isomers from the combinations of all the same EO conformations [(TGT)10,(TTT)10,(TTG)10,and (GTG)10] and three isomers from the combinations of other EO conformations were constructed.Their optimized geometric structures and the corresponding vibrational frequencies were then computed.The unified standards that describe the different types of the CH2 scissor and CH2 twist vibrational modes for PEO400 are proposed through the analysis of the normal modes.The relationships between the four CH2CH2-O-CH2CH2 conformations and the various CH2 scissor and CH2 twist vibrational modes and frequencies are determined,and the results are used to assign the practical vibrational spectra.关键词
聚氧乙烯/构象/拉曼光谱/密度泛函理论计算Key words
Polyethylene oxide/Conformation/Raman spectrum/Density functional theory calculation分类
化学化工引用本文复制引用
韩磊,彭丽,蔡凌云,郑旭明,张富山..液态聚乙二醇CH2剪切振动和扭转振动——拉曼光谱和密度泛函理论计算[J].物理化学学报,2017,33(5):1043-1050,8.基金项目
The project was supported by the National Natural Science Foundation of China (21473163) and National Basic Research Program of China (973) (2013CB834604).国家自然科学基金(21473163)及国家基础研究发展规划项目(973)(2013CB834604)资助 （21473163）
