|
|
|
|
|
|
Study on Structure and Infrared Spectra of Para-Xylene in the External Electric Field by Density Functional Theory |
DU Jian-bin1, 2*, ZHANG Qian1, LI Qi-feng2, TANG Yan-lin3 |
1. College of Physics and Electrical Information, Langfang Normal University, Langfang 065000, China
2. College of Precision Instrument and Optoelectronics Engineering, Tianjin University, Tianjin 300072, China
3. College of Physics, Guizhou University, Guiyang 550025, China |
|
|
Abstract Para-xylene(PX)is an important chemical raw materials. In order to study the influence of external electrical field on molecular structure and infrared spectra of PX, the method B3LYP of the density functional theory at 6-311++G(d, p) level has been used to calculate geometrical parameters and infrared(IR) spectra under different external electric fields ( from 0 to 0.030 a. u.) in this article. The results show that the most strongest absorption of IR spectra of PX is produced by C11-H14 and C15-H17 stretching vibration; the molecular geometry parameters is strongly dependent on the external field intensity; the significant negative (“red”) and positive (“blue”) frequency shifts, the redistribution of molar absorption coefficient are observed, i. e., vibrational Stark effect(VSE) is obvious.
|
Received: 2018-01-02
Accepted: 2018-05-11
|
|
Corresponding Authors:
DU Jian-bin
E-mail: dujianbinfzf@sina.com
|
|
[1] ZHAO Jun(赵 军). Chenmical Intermediate(化工中间体), 2013, (2): 11.
[2] DU Jian-bin, WU De-qi, TANG Yan-lin, et al(杜建宾,武德起,唐延林,等). Acta Phys. Sin.(物理学报), 2015, 64(7): 073101.
[3] WANG Fan-hou, HUANG Duo-hui, YANG Jun-sheng(王藩侯,黄多辉,杨俊升). Acta Phys. Sin.(物理学报), 2013, 62(7): 073102.
[4] Liu Xiaogang, Xu Zhaochao, Jacqueline M Cole. J. Phys. Chem. C, 2013, 117(32): 16584.
[5] Liu Xiaogang, Jacqueline M Cole, Xu Zhaochao. J. Phys. Chem. C, 2017, 121(24): 13274.
[6] JIA Fei-yun, SU Yu, RAN Ming, et al(贾飞云,苏 宇,冉 鸣,等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2016, 36(1): 60.
[7] XIE An-dong, XIE Jing, ZHOU Ling-ling, et al(谢安东,谢 晶,周玲玲,等). J. Atom. Mol. Phys.(原子与分子物理学报), 2016, 33(6): 989.
[8] Wu Donglan, Tan Bin, Wan Huijun, et al. Chin. Phys. B, 2013, 22(12): 123101.
[9] Xu Guoliang, Xie Huixiang, Yuan Wen, et al. Chin. Phys. B, 2012, 21(5): 053101.
[10] HU Li-xin, LI Xin(胡立新,黎 新). J. Wuhan Univ.·Nat. Sci. Ed.(武汉大学学报·理学版), 2010, 56(3): 307. |
[1] |
CHENG Jia-wei1, 2,LIU Xin-xing1, 2*,ZHANG Juan1, 2. Application of Infrared Spectroscopy in Exploration of Mineral Deposits: A Review[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 15-21. |
[2] |
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. |
[3] |
GAO Feng1, 2, XING Ya-ge3, 4, LUO Hua-ping1, 2, ZHANG Yuan-hua3, 4, GUO Ling3, 4*. Nondestructive Identification of Apricot Varieties Based on Visible/Near Infrared Spectroscopy and Chemometrics Methods[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 44-51. |
[4] |
LIU Jia, ZHENG Ya-long, WANG Cheng-bo, YIN Zuo-wei*, PAN Shao-kui. Spectra Characterization of Diaspore-Sapphire From Hotan, Xinjiang[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 176-180. |
[5] |
BAO Hao1, 2,ZHANG Yan1, 2*. Research on Spectral Feature Band Selection Model Based on Improved Harris Hawk Optimization Algorithm[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 148-157. |
[6] |
YANG Cheng-en1, 2, LI Meng3, LU Qiu-yu2, WANG Jin-ling4, LI Yu-ting2*, SU Ling1*. Fast Prediction of Flavone and Polysaccharide Contents in
Aronia Melanocarpa by FTIR and ELM[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 62-68. |
[7] |
GUO Ya-fei1, CAO Qiang1, YE Lei-lei1, ZHANG Cheng-yuan1, KOU Ren-bo1, WANG Jun-mei1, GUO Mei1, 2*. Double Index Sequence Analysis of FTIR and Anti-Inflammatory Spectrum Effect Relationship of Rheum Tanguticum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 188-196. |
[8] |
SUN Wei-ji1, LIU Lang1, 2*, HOU Dong-zhuang3, QIU Hua-fu1, 2, TU Bing-bing4, XIN Jie1. Experimental Study on Physicochemical Properties and Hydration Activity of Modified Magnesium Slag[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3877-3884. |
[9] |
LI Xiao-dian1, TANG Nian1, ZHANG Man-jun1, SUN Dong-wei1, HE Shu-kai2, WANG Xian-zhong2, 3, ZENG Xiao-zhe2*, WANG Xing-hui2, LIU Xi-ya2. Infrared Spectral Characteristics and Mixing Ratio Detection Method of a New Environmentally Friendly Insulating Gas C5-PFK[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3794-3801. |
[10] |
HU Cai-ping1, HE Cheng-yu2, KONG Li-wei3, ZHU You-you3*, WU Bin4, ZHOU Hao-xiang3, SUN Jun2. Identification of Tea Based on Near-Infrared Spectra and Fuzzy Linear Discriminant QR Analysis[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3802-3805. |
[11] |
LIU Xin-peng1, SUN Xiang-hong2, QIN Yu-hua1*, ZHANG Min1, GONG Hui-li3. Research on t-SNE Similarity Measurement Method Based on Wasserstein Divergence[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3806-3812. |
[12] |
BAI Xue-bing1, 2, SONG Chang-ze1, ZHANG Qian-wei1, DAI Bin-xiu1, JIN Guo-jie1, 2, LIU Wen-zheng1, TAO Yong-sheng1, 2*. Rapid and Nndestructive Dagnosis Mthod for Posphate Dficiency in “Cabernet Sauvignon” Gape Laves by Vis/NIR Sectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3719-3725. |
[13] |
WANG Qi-biao1, HE Yu-kai1, LUO Yu-shi1, WANG Shu-jun1, XIE Bo2, DENG Chao2*, LIU Yong3, TUO Xian-guo3. Study on Analysis Method of Distiller's Grains Acidity Based on
Convolutional Neural Network and Near Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3726-3731. |
[14] |
DANG Rui, GAO Zi-ang, ZHANG Tong, WANG Jia-xing. Lighting Damage Model of Silk Cultural Relics in Museum Collections Based on Infrared Spectrum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3930-3936. |
[15] |
LUO Li, WANG Jing-yi, XU Zhao-jun, NA Bin*. Geographic Origin Discrimination of Wood Using NIR Spectroscopy
Combined With Machine Learning Techniques[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3372-3379. |
|
|
|
|