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Acta Phys. -Chim. Sin.  2017, Vol. 33 Issue (5): 1043-1050    DOI: 10.3866/PKU.WHXB201702083
Article     
CH2 Scissor and Twist Vibrations of Liquid Polyethylene Glycol ——Raman Spectra and Density Functional Theory Calculations
HAN Lei1, PENG Li1, CAI Ling-Yun1, ZHENG Xu-Ming1, ZHANG Fu-Shan2
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
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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-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.



Key wordsPolyethylene oxide      Conformation      Raman spectrum      Density functional theory calculation     
Received: 28 November 2016      Published: 08 February 2017
MSC2000:  O641  
Fund:  

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

Corresponding Authors: ZHENG Xu-Ming     E-mail: zxm@zstu.edu.cn
Cite this article:

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. Acta Phys. -Chim. Sin., 2017, 33(5): 1043-1050.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB201702083     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2017/V33/I5/1043

(1) Miyazawa, T.; Fukushima, K.; Ideguchi, Y. J. Chem. Phys. 1962, 37, 2764. doi: 10.1063/1.1733103
(2) Yoshihara, T.; Tadokoro, H.; Murahashi, S. J. Chem. Phys. 1964, 41, 2902. doi: 10.1063/1.1726373
(3) Koenig, J. L.; Angood, A. C. J. Polym. Sci. A 1970, 8, 1787.
(4) Tadokoro, H.; Chatani, Y.; Yoshihara, T.; Tarahara, S.; Murahashi, S. Makromol. Chem. 1964, 73, 109.
(5) Matsuura, H.; Miyazawa, T. J. Polym. Sci. A 1969, 7, 1735.
(6) Takahashi, Y.; Tadokoro, H. Macromolecules 1973, 6, 673.
(7) Matsuura, H.; Miyazawa, T. Bull. Chem. Soc. Jap. 1968, 41, 1798.
(8) Yakoyama, M.; Ochi, H.; Tadokoro, H.; Price, C. Macromolecules 1972, 5, 690.
(9) Rabolt, J. F.; Johnson, K.W.; Zitter, R. N. J. Chem. Phys. 1974, 61, 504. doi: 10.1063/1.1681924
(10) Migliardo, F.; Magazù, S.; Caccamo, M. T. J. Mol. Struct. 2013, 1048, 261. doi: 10.1016/j.molstruc.2013.05.060
(11) Chaurasia, S. K.; Singh, R. K.; Chandra, S. Vibrational Spectroscopy 2013, 68, 190. doi: 10.1016/j.vibspec.2013.08.001
(12) Frech, R.; Huang, W. Macromolecules 1995, 28, 1246.
(13) Chatani, Y.; Fujii, Y.; Takayanagi, T.; Homma, A. Polymer 1990, 31, 2238.
(14) Chatani, Y.; Okamura, S. Polymer 1987, 28, 1815.
(15) Iwamoto, R.; Saito, Y.; Ishihara, H.; Tadokoro, H. J. Polym. Sci. Polym. Phys. Ed. 1968, 6, 1509.
(16) Yokoyama, M.; Ishihara, H.; Iwamoto, R.; Tadokoro, H.; Macromolecules 1969, 2, 184.
(17) Paoke, B. L.; Ratner, M. A.; Shriver, D. F. J. Phys. Chem. Solids 1981, 42, 493.
(18) Shephard, J. J.; Bremer, P. J.; McQuillan, A. J. J. Phys. Chem. B 2009, 113, 14229. doi: 10.1021/jp905149z

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