| 光谱学与光谱分析 |
|
|
|
|
|
| Study on Structure and Spectra of 1,4-bis[(p-Methoxyphenoxy) Carbonyl] |
| HU Jing-dan,LI Quan*,ZHAO Ke-qing |
| College of Chemistry and Materials Science, Sichuan Normal University, Chengdu 610066, China |
|
|
|
|
Abstract Theoretical studies on 1,4-bis [(p-methoxyphenoxy) carbonyl] and ramification were carried out using the density functional theory at B3LYP/6-31+G* level to obtain optimized equilibrium structure, vibrational spectra and electronic spectra. The calculation results indicate that the carbon and oxygen (in the ester group) come into being different large π bonds with the benzene circles because of place blocking and conjugate effect. On this basis, the first excited state electronic transition energy was calculated by time-dependent density function theory. The calculated results show that the largest absorption spectra of the title compounds were obtained from the π→π* electron transition from the highest occupied molecular orbital to the lowest unoccupied molecular orbital. And λmax was obtained in 370-384 nm, belonging to the UV absorption area. The computed results show that the lateral substitutent of 1,4-bis [(p-methoxyphenoxy) carbonyl] has little effects on molecular structure. Because of place blocking, the dihedral angle between benzene (1) and benzene (2) augments 3°-4°. The introduction of the lateral substitutents has effects on vibrational spectra. The results showed that with the introduction of hydroxy the difference between EHOMO and ELUMO of the compound becomes small. While λmax becomes large. Meanwhile, the difference between EHOMO and ELUMO reduces by 0.120 9 eV with the introduction of fluorin. This causes the biggest absorption wavelength to red shift 14 nm.
|
|
Received: 2006-10-29
Accepted: 2007-01-29
|
|
|
|
Corresponding Authors:
LI Quan
E-mail: liquan6688@163.com
|
|
[1] HU Ping, ZHAO Ke-qing, XU Hong-bo, et al(胡 平, 赵可清, 许洪波, 等). Chem. J. Chin. Univ.(高等学校化学学报), 2003, 24(12): 2195.
[2] GAO Cai-yan, ZHAO Ke-qing, WANG Bi-qin, et al(高彩艳, 赵可清, 汪必琴, 等). Acta Chim. Sinica.(化学学报), 2006, 64(8): 743.
[3] ZHOU Qi-feng(周其风). Polymer Bulletin(高分子通报), 1999, (3): 54.
[4] MI Qi-ding, ZHANG Hai-lang, ZHOU Qi-feng(糜七定, 张海浪, 周其风). Chem. J. Chin. Univ.(高等学校化学学报), 1999, 20(11): 1817.
[5] WAN Xin-hua, ZHOU Qi-feng, ZHANG Dong, et al(宛新华, 周其凤, 张 东, 等). Chem. J. Chinese Universities(高等学校化学学报), 1998, 19(9): 1507.
[6] MI Qi-ding, WAN Xin-hua, ZHOU Qi-feng(糜七定, 宛新华, 周其凤). Acta Polymerica Sinica(高分子学报), 2000, (2): 253.
[7] YU Zhen-yu, WAN Xin-hua, ZHANG Dong, et al(于振宇, 宛新华, 张 东, 等). Acta Polymerica Sinica(高分子学报), 2003, (3): 430.
[8] TANG Hui, WAN Xin-hua, FAN Xing-he, et al(汤 慧, 宛新华, 范星河, 等). Polymer Bulletin(高分子通报), 2005, (4): 58.
[9] MI Qi-ding, ZHOU Qi-feng(糜七定, 周其风). Acta Chmica Sinica(化学学报), 2000, 58(4): 454.
[10] YUAN Jing, HUANG Di-run, JIANG Cui-hong, et al(苑 晶, 黄迪允, 姜翠红, 等). Chem. J. Chinese Universities(高等学校化学学报), 1997, 18(12): 2070.
[11] Han Y K, Lee S U. J. Chem. Phys., 2004, 121: 609.
[12] Wang F, Ziegle T. J. Chem. Phys., 2005, 123: 194102.
[13] Li W, Wang Y B, Pavel I, et al. J. Phys. Chem. A, 2005, 109: 2878.
[14] Gahungu G, Zhang J. Chem. Phys. Lett., 2005, 410: 302.
[15] CHENG Jian-bo, XU Wei-qing, ZHAO Bing, et al(程建波, 徐蔚青, 赵 冰, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2006, 26(5): 854.
[16] WANG Qi, LIU Ying, ZHANG Mi-lin, et al(王 骐, 刘 颖, 张密林, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2005, 25(5): 685. |
| [1] |
YAN Li-dong1, ZHU Ya-ming1*, CHENG Jun-xia1, GAO Li-juan1, BAI Yong-hui2, ZHAO Xue-fei1*. Study on the Correlation Between Pyrolysis Characteristics and Molecular Structure of Lignite Thermal Extract[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(03): 962-968. |
| [2] |
LI Huan-tong1, 2, ZHU Zhi-rong1, 2, QIAO Jun-wei1, 2, LI Ning3, YAO Zheng3, HAN Wei1, 2. Molecular Representations of Jurassic-Aged Vitrinite-Rich and
Inertinite-Rich Coals in Northern Shannxi Province by
FTIR, XPS and 13C NMR[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(08): 2624-2630. |
| [3] |
HU Chao-shuai1, XU Yun-liang1, CHU Hong-yu1, CHENG Jun-xia1, GAO Li-juan1, ZHU Ya-ming1, 2*, ZHAO Xue-fei1, 2*. FTIR Analysis of the Correlation Between the Pyrolysis Characteristics and Molecular Structure of Ultrasonic Extraction Derived From Mid-Temperature Pitch[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2022, 42(03): 889-895. |
| [4] |
DAI Lu-lu1, YANG Ming-xing1, 2*. Research on the Cause of Splitting of OH Vibration Spectrum in “Heibi”[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(12): 3864-3868. |
| [5] |
ZHANG Ying-qiang1, ZHANG Shui-qin2, WANG Li-yan1*, YUAN Liang2, LI Yan-ting2, XIONG Qi-zhong3, LIN Zhi-an2, ZHAO Bing-qiang2*. Multispectral Structural Characterization of Low-Molecular-Weight Organic Acids Modified Urea[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(10): 3129-3136. |
| [6] |
LIU Xiao-jie1,2, XU Shuai1,2, LI Yu-qiong1,2, JIN Gang1,2, FENG Ran-ran1,2,3*. Sum-Frequency Spectrum Phase Measurement of the Silica-Octadecyltrichlorosilane Interface and Measurement Accuracy Analysis[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2021, 41(03): 789-795. |
| [7] |
GE Hao-ran1, 3, WANG Fang-yuan1, 3, LI Gui-qin2, YE Song1, 3, WANG Jie-jun1, 3 , LI Shu 1, 3, WANG Xin-qiang1, 3*. Theoretical Study on the Molecular Structure and Infrared Spectroscopy of Indometacin in External Electric Field[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2020, 40(08): 2447-2452. |
| [8] |
CHENG Jun-xia, ZHU Ya-ming, GAO Li-juan, LAI Shi-quan, ZHAO Xue-fei*. FTIR Analysis of the Correlations Between Viscous Fluid Flow Characteristics and Molecular Structure of Mixed Oil during Coal-Based Needle Coke Production[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2020, 40(06): 1883-1888. |
| [9] |
CHEN Yu-feng1, SHAO Chang-bin1, ZUO Ming-hui1, ZHUANG Zhi-ping1, ZHAO Bing2. Theoretical Study on Vibrational Spectroscopy of 2-Mercapto-5- Nitrobenzimidazole by Density Functional Theory[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2019, 39(10): 3047-3050. |
| [10] |
WANG Xin-qiang1, 3, GE Hao-ran1, 3, LI Gui-qin2, YE Song1, 3, WANG Jie-jun1, 3, GAN Yong-ying1, 3, WANG Fang-yuan1, 3*. Theoretical Study on the Molecular Structure and Infrared Spectroscopy of Hesperidin in External Electric Field[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2019, 39(08): 2395-2402. |
| [11] |
YU Kun-kun1, ZHANG Xiao-dong1, 2*, ZHANG Shuo1, DU Zhi-gang1. The FTIR Characteristics of Extracted Coking Coal in Different Macrolithotype[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(10): 3077-3083. |
| [12] |
QIU You-li1,2, XIN Mei-ling1,2, LI Yu1,2*. Derivatization Enhanced Raman Characteristic Vibration Spectrum of PAEs Based on Pharmacophore Model[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2018, 38(02): 441-447. |
| [13] |
ZHANG Xu1, ZHANG Jie2, YAN Zhao-wen2, SHAO Yu-bo3, ZHANG Fu-jia2 . The Analysis of Element and Measure Analysis of NMR Spectrum and XRD Spectrum for High Purity 3,4,9,10 Perylenetetracarboxylic Dianhydride-PTCDA [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2016, 36(11): 3714-3719. |
| [14] |
TAO Lin-li1, HUANG Wei1, YANG Xiu-juan1, CAO Zhi-yong2, DENG Jun-ming1, WANG Shan-shan1, MEI Feng-yan1, ZHANG Ming-wei1, ZHANG Xi1* . Correlations Between Near Infrared Spectra and Molecular Structures of 20 Standard Amino Acids [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2016, 36(09): 2766-2773. |
| [15] |
JIANG Long1,2, MENG Chong1,2, LI Yu1,2* . Study on Enhancing Characteristic Vibration of the Molecular Vibration Spectrum for BDE-15 Based on Solvent Effect [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2015, 35(12): 3459-3464. |
|
|
|
|
