光谱学与光谱分析 |
|
|
|
|
|
Study of Density Functional Theory (DFT) for Raman Spectra of CH3OLi and CH3CH2OLi |
YU Hong-jing1, LIU Zhao-jun2, YIN Yan-feng1, FU Juan1, DING Li1, MO Yu-jun1* |
1. Institute of Optics and Photo-Electronic Technology, College of Physics and Electronics, Henan University, Kaifeng 475004, China 2. College of Physics and Information, Normal Luoyang Institute, Luoyang 471022, China |
|
|
Abstract Molecular configurations of CH3OLi and CH3CH2OLi were structured based on the previous study that lithium atom and oxygen atom are directly joined by O-Li bond in alkoxy lithium (ROLi). Neither experimental nor theoretical Raman spectra of CH3OLi and CH3CH2OLi have been reported up to now. In the present paper, DFT method at the B3LYP/ 6-31G(d,p) level was used to optimize molecular configurations of CH3OLi and CH3CH2OLi, obtaining each corresponding equilibrium configuration. Vibration frequencies and Raman spectra of these two molecules were calculated based on equilibrium configuration. The vibration frequencies of obtained calculated results were analyzed by normal coordinate analysis. Besides, the Raman vibration modes of CH3OLi and CH3CH2OLi were assigned according to potential energy distribution of each vibration frequency, which will provide theoretical basis for experimental workers to analyze the components of solid electrolyte interface film (SEI film) of lithium ion battery.
|
Received: 2008-10-12
Accepted: 2009-01-16
|
|
Corresponding Authors:
MO Yu-jun
E-mail: moyj@263.net
|
|
[1] Ozawa K. Solid State Ionics, 1994, 69: 212. [2] Brandt K. Solid State Ionics, 1994, 69(3-4): 173. [3] Peled E, Golodnitsky D, Ardel G. J. Electrochem. Soc., 1997, 144: L208. [4] Buqa H, Wursig A, Vetter J, et al. J. Power Sources, 2006, 153: 385. [5] Aurbach D. J. Power Sources, 2000, 89: 206. [6] Naji A, Ghanbaja J, Willmann P, et al. J. Power Sources, 1996, 62: 141. [7] Aurbach D, Yair E E, Zaban A. J. Electrochem. Soc., 1993, 141(1): L1. [8] Arora P, White P E. J. Electrochem. Soc., 1998, 145(10): 3647. [9] Aurbach D, Daroux M L, Foguy P W. J. Electrochem. Soc., 1987, 134(7): 1611. [10] Li H, Mo Y J, Pei N, et al. J. Phys. Chem. B, 2000, 104: 8477. [11] Li G F, Li H, Mo Y J, et al. J. Power Source, 2002, 104: 190. [12] Hu Y S, Kong W H, Li H, et al. Electrochem. Commun., 2004, 6: 126. [13] Shang Z G, Dor N T, Yee T W, et al. J. Molecul. Struc.,2007, 826: 64. [14] HE Ting-chao, JIA Ting-jian, DU Ya-bing, et al(贺廷超,贾廷见,杜亚冰,等). Chinese Journal of Light Scattering(光散射学报), 2007, 19(1): 6. [15] Nie S, Emory S R. Science, 1997, 275: 1102. [16] Kneipp K, Wang Y, Kneipp H,et al. Phys. Rev. Lett., 1997, 78: 1667. [17] Jia T J, Li P W, Shang Z G, et al. J. Mol. Struct.,2008, 873: 1. [18] Lee C, Yang W, Parr R G. Phys. Rev. B, 1988, 37(2): 785. [19] Polavarapu P L. J. Phys. Chem., 1990, 94: 8106. [20] Krishnakumar V, Keresztury G, Sundius T, et al. J. Mol. Struct., 2004, 702: 9. [21] WANG Zong-ming(王宗明). Calculation Principle and Calculation Program of Infrared Spectrum and Raman Spectrum(红外与拉曼光谱计算原理和计算程序). Chinese Chemical Society(中国化学会),1988.
|
[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] |
BAI Xi-lin1, 2, PENG Yue1, 2, ZHANG Xue-dong1, 2, GE Jing1, 2*. Ultrafast Dynamics of CdSe/ZnS Quantum Dots and Quantum
Dot-Acceptor Molecular Complexes[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 56-61. |
[6] |
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. |
[7] |
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. |
[8] |
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. |
[9] |
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. |
[10] |
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. |
[11] |
WAN Mei, ZHANG Jia-le, FANG Ji-yuan, LIU Jian-jun, HONG Zhi, DU Yong*. Terahertz Spectroscopy and DFT Calculations of Isonicotinamide-Glutaric Acid-Pyrazinamide Ternary Cocrystal[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3781-3787. |
[12] |
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. |
[13] |
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. |
[14] |
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. |
[15] |
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. |
|
|
|
|