光谱学与光谱分析 |
|
|
|
|
|
Vibrational Assignment Analysis of Raman Spectra of Fatty Alcohols |
ZOU Qiao1, 2, DU Xian-yuan3, ZHANG Chen1, 2, LI Xing-chun3, LI Yu1, 2* |
1. Resources and Environmental Research Academy, North China Electric Power University, Beijing 102206, China 2. MOE Key Laboratory of Regional Energy Systems Optimization, North China Electric Power University, Beijing 102206, China 3. CNPC Research Institute of Safety & Environment Technology, Beijing 102206, China |
|
|
Abstract In the present research, Raman spectra of 31 fatty alcohols were calculated by B3LYP/6-31G (d) and verified by taking methanol for example. The study results indicate that B3LYP/6-31G (d) is an effective approach for the fatty alcohols Raman spectra calculated. The vibrational assignment and Raman spectra features of 6 unbranched alcohols were discussed and the vibrating peaks derived from stretching vibration by C—O were chosen as the research target selection, and the multiple principal component regression models were established and validated with the parameters including polarizability, thermodynamic and energy parameters of the above unbranched alcohols. There exists significant correlation between the vibrating peaks derived from stretching vibration by C—O of fatty alcohols and the parameters (sig.=0.015). This study will benefit the Raman spectra research of homologs.
|
Received: 2012-06-27
Accepted: 2012-09-20
|
|
Corresponding Authors:
LI Yu
E-mail: liyuxx@jlu.edu.cn
|
|
[1] Schreck A, Knorr A, Wehrs, et al. Journal of Hazardous Materials, 2004, 108(1): 1. [2] Nielsen N R, Thygesen L C, Johansen D. Annals of Epidemiology, 2005, 15(1): 44. [3] Sanderson H, Belanger S E, Fisk P R. Ecotoxicology and Environmental Safety, 2009, 72(4): 973. [4] Mccreery R L. Raman Spectroscopy for Chemical Analysis. New York: Wiley Interscience, 2002. 40. [5] Atef E, Chauhan H, Ceresia M. Journal of Pharmaceutical and Biomedical Analysis, 2010, 53(4): 852. [6] Roggo Y, Degardin K, Margot P. Talanta, 2010, 83(3): 988. [7] Ru E L, Etchegoin P. Principles of Surface-Enhanced Raman Spectroscopy and Related Plasmonic Effects. Amsterdam: Elsevier, 2009. 11. [8] Lai Y, Pan W, Ni S. Chemosphere, 2011, 85(3): 412. [9] Tukhvatullin F H, Hudayberdiev B G, Jumabaev A. Journal of Molecular Liquids, 2010, 155(1): 67. [10] Snezana M, Adriana D, Zlatko M. Spectrochimica Acta Part A, 2010, 75(3): 1008. [11] Pal T, Anantha V N, Stokes D L. Analytica Chimica Acta, 1998, 368(1): 21. [12] DONG Kun, RAO Zhi-fan, ZHANG Peng-xiang(董 鹍,饶之帆,张鹏翔). Spectroscopy and Spectral Analysis(光谱学与光谱分析),2011, 31(12): 3277. [13] LIU Wen-han,YANG Wei,WU Xiao-qiong(刘文涵,杨 未,吴小琼). Chinese Journal of Analytical Chemistry(分析化学),2007, 35(10): 1503. [14] Tomasi J, Mennucci B, Ca mmi R. Chemical Reviews, 2005, 105(8): 2999. [15] SU Bao-lin, WANG Jian-ping, JIA Hai-feng(苏保林, 王建平, 贾海峰). Journal of Tsinghua University (Science and Technology)(清华大学学报·自然科学版), 2006, 46(3): 355. |
[1] |
LI Jie, ZHOU Qu*, JIA Lu-fen, CUI Xiao-sen. Comparative Study on Detection Methods of Furfural in Transformer Oil Based on IR and Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 125-133. |
[2] |
WANG Fang-yuan1, 2, HAN Sen1, 2, YE Song1, 2, YIN Shan1, 2, LI Shu1, 2, WANG Xin-qiang1, 2*. A DFT Method to Study the Structure and Raman Spectra of Lignin
Monomer and Dimer[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 76-81. |
[3] |
XING Hai-bo1, ZHENG Bo-wen1, LI Xin-yue1, HUANG Bo-tao2, XIANG Xiao2, HU Xiao-jun1*. Colorimetric and SERS Dual-Channel Sensing Detection of Pyrene in
Water[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 95-102. |
[4] |
WANG Xin-qiang1, 3, CHU Pei-zhu1, 3, XIONG Wei2, 4, YE Song1, 3, GAN Yong-ying1, 3, ZHANG Wen-tao1, 3, LI Shu1, 3, WANG Fang-yuan1, 3*. Study on Monomer Simulation of Cellulose Raman Spectrum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 164-168. |
[5] |
WANG Lan-hua1, 2, CHEN Yi-lin1*, FU Xue-hai1, JIAN Kuo3, YANG Tian-yu1, 2, ZHANG Bo1, 4, HONG Yong1, WANG Wen-feng1. Comparative Study on Maceral Composition and Raman Spectroscopy of Jet From Fushun City, Liaoning Province and Jimsar County, Xinjiang Province[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 292-300. |
[6] |
LI Wei1, TAN Feng2*, ZHANG Wei1, GAO Lu-si3, LI Jin-shan4. Application of Improved Random Frog Algorithm in Fast Identification of Soybean Varieties[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3763-3769. |
[7] |
WANG Zhi-qiang1, CHENG Yan-xin1, ZHANG Rui-ting1, MA Lin1, GAO Peng1, LIN Ke1, 2*. Rapid Detection and Analysis of Chinese Liquor Quality by Raman
Spectroscopy Combined With Fluorescence Background[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3770-3774. |
[8] |
LIU Hao-dong1, 2, JIANG Xi-quan1, 2, NIU Hao1, 2, LIU Yu-bo1, LI Hui2, LIU Yuan2, Wei Zhang2, LI Lu-yan1, CHEN Ting1,ZHAO Yan-jie1*,NI Jia-sheng2*. Quantitative Analysis of Ethanol Based on Laser Raman Spectroscopy Normalization Method[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3820-3825. |
[9] |
LU Wen-jing, FANG Ya-ping, LIN Tai-feng, WANG Hui-qin, ZHENG Da-wei, ZHANG Ping*. Rapid Identification of the Raman Phenotypes of Breast Cancer Cell
Derived Exosomes and the Relationship With Maternal Cells[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3840-3846. |
[10] |
LI Qi-chen1, 2, LI Min-zan1, 2*, YANG Wei2, 3, SUN Hong2, 3, ZHANG Yao1, 3. Quantitative Analysis of Water-Soluble Phosphorous Based on Raman
Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3871-3876. |
[11] |
GUO He-yuanxi1, LI Li-jun1*, FENG Jun1, 2*, LIN Xin1, LI Rui1. A SERS-Aptsensor for Detection of Chloramphenicol Based on DNA Hybridization Indicator and Silver Nanorod Array Chip[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3445-3451. |
[12] |
ZHU Hua-dong1, 2, 3, ZHANG Si-qi1, 2, 3, TANG Chun-jie1, 2, 3. Research and Application of On-Line Analysis of CO2 and H2S in Natural Gas Feed Gas by Laser Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3551-3558. |
[13] |
LIU Jia-ru1, SHEN Gui-yun2, HE Jian-bin2, GUO Hong1*. Research on Materials and Technology of Pingyuan Princess Tomb of Liao Dynasty[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3469-3474. |
[14] |
LI Wen-wen1, 2, LONG Chang-jiang1, 2, 4*, LI Shan-jun1, 2, 3, 4, CHEN Hong1, 2, 4. Detection of Mixed Pesticide Residues of Prochloraz and Imazalil in
Citrus Epidermis by Surface Enhanced Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 3052-3058. |
[15] |
ZHAO Ling-yi1, 2, YANG Xi3, WEI Yi4, YANG Rui-qin1, 2*, ZHAO Qian4, ZHANG Hong-wen4, CAI Wei-ping4. SERS Detection and Efficient Identification of Heroin and Its Metabolites Based on Au/SiO2 Composite Nanosphere Array[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 3150-3157. |
|
|
|
|