光谱学与光谱分析 |
|
|
|
|
|
Computational Study on the Electronic Absorption Transitions for 2,3-Diaryl Maleic Anhydrides |
WANG Qi1, LIU Ying2,3,ZHANG Mi-lin2, LIU Yue1, 3* |
1. National Key Laboratory of Tunable Laser Technology, Institute of Opto-Electronics, Harbin Institute of Technology, Harbin 150001, China 2. School of Chemical Engineering, Harbin Engineering University, Harbin 150001, China 3. School of Chemical Engineering and Technology, China University of Mining and Technology, Xuzhou 221008, China |
|
|
Abstract The electronic absorption transitions for 2,3-bis(2,4-dimethylthiophen-3-yl)maleic anhydride were calculated by time-dependent method with 6-31G(d) basis at structures optimized at B3LYP/6-31G(d) level. The S1, S2, and S3 transitions calculated for the open and the closed forms of the compound are 390, 360.5, 339.4; 584.6, 395.8, 370.2 nm, respectively. The results are comparable to the electronic absorption spectrum of 2,3-bis(2,4,5-trimethylthiophen-3-yl)maleic anhydride which bears extra methyl groups that should not have much effects on the spectrum. The oscillator strengths are well correlated to the spectrum peak heights.
|
Received: 2003-12-01
Accepted: 2004-04-09
|
|
Corresponding Authors:
LIU Yue
|
|
Cite this article: |
WANG Qi,LIU Ying,ZHANG Mi-lin, et al. Computational Study on the Electronic Absorption Transitions for 2,3-Diaryl Maleic Anhydrides[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2005, 25(05): 685-687.
|
|
|
|
URL: |
https://www.gpxygpfx.com/EN/Y2005/V25/I05/685 |
[1] Masahiro Irie. Chem. Rev. 2000, 100:1685. [2] Kersey A Black, Sarah Wilsey, Houk K N. J. Am. Chem. Soc., 2003, 125: 6715. [3] LIU Ying, LIU Yue, ZUO Xia, WU Yi-qun(刘 颖,刘 跃,左 霞, 吴谊群). Spectroscopy and Spectral Analysis (光谱学与光谱分析), 2004, 24(6):652. [4] LIU Ying, LIU Yue(刘 颖,刘 跃). Chinese Journal of Analytical Chemistry(分析化学),2003, 31(10):1228. [5] LIU Yue, LIU Ying(刘 跃,刘 颖). Chinese Journal of Analytical Chemistry(分析化学),2002, 30(3): 298. [6] LIU Yue, YANG Zhao-di, LIU Ying(刘 跃,杨照地,刘 颖). Acta Chimica Sinica(化学学报), 2003, 61(10): 1528. [7] LIU Yue, WANG Qi, LIU Ying, YANG Xiao-zhen(刘 跃, 王 骐, 刘 颖, 杨小震). Chemical Physics Letters, 2003,373(3-4), 338. [8] WANG Qi, LIU Yue, LIU Ying (王 骐,刘 跃, 刘 颖). Chem. J. Chinese Universities(高等学校化学学报) 2003,24(10): 1869. [9] LIU Yue, WANG Qi, LIU Ying(刘 跃, 王 骐,刘 颖). Journal of Molecular Science(分子科学学报),2003,19(3): 181. [10] LIU Jia-wen, LIU Ying, LIU Yue, YANG Xiao-zhen(刘佳雯,刘 颖, 刘 跃,杨小震). Acta Polymerica Sinica(高分子学报),2004,(3):333. [11] CHE Cheng-bin, ZHANG Hui, ZHANG Xiang, LIU Yue, LIU Bo. Journal of Physical Chemistry A,2003, 107(16):2929. [12] Brian D Slaughter, Michael W Allen, Lushingto GH, Carey K. Johnson. J. Phys. Chem. A,2003, 107:5670. [13] Masahiro Irie, Koichi Sayo. J. Phys. Chem., 1992, 96(19):7671.
|
[1] |
YAN Hui1,2, FAN Wen-hui1*, ZHENG Zhuan-ping1, LIU Jia1 . Terahertz Spectroscopy of DNA Nucleobases: Cytosine and Thymine [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2013, 33(10): 2612-2616. |
[2] |
SHI Jing1, SONG Yi2, ZHANG Chang-hua1, PENG Jin-feng1, LI Ping1* . Investigation on the Molecular Structures and Electronic Absorption Spectra of Tanshinone ⅡA and Tanshinone ⅡA -Cu(Ⅱ) Complex [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2011, 31(10): 2668-2671. |
[3] |
CAI Hong-xing1, 2, ZHANG Yu1, Ken-Tye Yong2, SHAO Zhen3, LI Yuan-xun4, ZHANG Xi-he1* . Raman Spectrum Study of 3.3′-Diethylthiatri Carbocyanine Iodide [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2010, 30(12): 3244-3248. |
[4] |
ZHOU Hong1,XIE An-jian2. The Structure and Properties of Metal-Free 1,8,15,22-Tetrakis (3-Pentyloxy) Phthalocyanine Complex and Study of Its IR spectra[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2008, 28(05): 1039-1044. |
[5] |
CHENG Zhong,ZHU Ai-shi,ZHANG Li-qing. Quantitative Analysis of Electronic Absorption Spectroscopy by Piecewise Orthogonal Signal Correction and Partial Least Square[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2008, 28(04): 860-864. |
[6] |
YANG Lin1,2,ZHAO Xiang-hua2,LI Zun-yun3,DENG Chong-hai1,2,SHAO Guo-quan1,WU Jie-ying2,TIAN Yu-peng2,4. Synthesis, Characterization, Spectroscopy and Theoretical Calculation of Two Novel Carbazole Derivatives[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2008, 28(04): 883-886. |
[7] |
CUI Feng-ling,WANG Jun-li,CUI Yan-rui,QU Gui-rong, LU Yan,FAN Jing. Determination of the Proteins in Serum Albumins by Synchronous Fluorescence Technique with 3-(2-Cyanoethyl) Cytosine as a Probe[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2008, 28(02): 384-388. |
[8] |
CHEN Wei1, 2,DUAN Wu-biao1*,HE Chun-ying1,ZUO Xia1,WU Yi-qun1 . Spectral Study of Monoisothiocyanato-Substituted 3∶1 Asymmetrical Phthalocyanine Zinc(Ⅱ)[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2007, 27(03): 543-546. |
[9] |
LIU Ying1, 2,LIU Yue1, ZUO Xia2, WU Yi-qun2 . Spectral Evidences for Aggregation of Sulfonated Naphthalocyanine Zinc(Ⅱ) and Cobalt(Ⅱ) [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2004, 24(06): 652-654. |
[10] |
ZHAN Hong-bing1,2, CHEN Wen-zhe1, LI Guang-hui1, WANG Min-quan2 . Study on Preparation and Optical Spectroscopy of Nickle Phthalocyanine-Doped Sol-Gel Materials [J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2004, 24(05): 561-564. |
|
|
|
|