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Citation: HAN Lei, PENG Li, CAI Ling-Yun, ZHENG Xu-Ming, ZHANG Fu-Shan. CH₂ Scissor and Twist Vibrations of Liquid Polyethylene Glycol ——Raman Spectra and Density Functional Theory Calculations[J]. Acta Physico-Chimica Sinica, ;2017, 33(5): 1043-1050. doi: 10.3866/PKU.WHXB201702083 shu

CH₂ Scissor and Twist Vibrations of Liquid Polyethylene Glycol ——Raman Spectra and Density Functional Theory Calculations

1.
Department of Chemistry, Zhejiang Sci-Tech University, Hangzhou 310018, P. R. China;
2.
Technology Center, Hengan Group, Jinjiang 362261, Fujian Province, P. R. China

Received Date: 28 November 2016
Revised Date: 21 January 2017

Fund Project: The project was supported by the National Natural Science Foundation of China (21473163) and National Basic Research Program of China (973) (2013CB834604).

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－OCH₂CH₂ 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.
- Polyethylene oxide,
- Conformation,
- Raman spectrum,
- Density functional theory calculation
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CH₂ Scissor and Twist Vibrations of Liquid Polyethylene Glycol ——Raman Spectra and Density Functional Theory Calculations