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| Synthesis,Crystal Structure and Prosperities of 10-（4,5-Dibenzylthio- 1,3-dithiol-2-ylidene）anthracen-9（10H）-one | |
| 引用本文： | 朱玉兰,田礼彬,阚玉和,尹起范,吴凯,崔亨波. Synthesis,Crystal Structure and Prosperities of 10-（4,5-Dibenzylthio- 1,3-dithiol-2-ylidene）anthracen-9（10H）-one[J]. 结构化学, 2009, 28(6): 677-682 |
| 作者姓名： | 朱玉兰 田礼彬 阚玉和 尹起范 吴凯 崔亨波 |
| 作者单位： | ZHU Yu-Lan,TIAN Li-Bin(Jiangsu Key Laboratory for Chemistry of Low-dimensional Materials, Huaiyin Teachers College, Huai'an 223001, China;Department of Chemistry, Science College, Yanbian University, Yanji 133002, China);KAN Yu-He,YIN Qi-Fan(Jiangsu Key Laboratory for Chemistry of Low-dimensional Materials, Huaiyin Teachers College, Huai'an 223001, China);WU Kai,CUI Heng-Bo(Department of Chemistry, Science College, Yanbian University, Yanji 133002, China) |
| 基金项目： | 国家自然科学基金，江苏省自然科学基金 |
| 摘 要： | The title compound 10-（4,5-dibenzylthio-1,3-dithiol-2-ylidene）anthracen-9（10H）- one （C31H22OS4） has been synthesized, and its crystal structure was prepared by crystallization from CH2Cl2-MeOH. The crystal belongs to the triclinic system, space group Pi with a = 10.9758（3）, b = 11.4241（4）, c = 11.7460（2）A^°, α = 62.379（2）, β = 81.227（3）, γ = 80.321（2）°, Mr = 538.73, V = 1281.69（7） A^°^3, Z = 2, Dc = 1.396 g/cm^3, F（000） = 560,μ = 0.395 mm^-1, the final R = 0.0291 and wR = 0.0739. The molecular structure is severely distorted from planarity. The central ring of anthraquinone moiety adopts a boat conformation, while the two outer benzene rings are tilted in the opposite direction to form a dihedral angle of 23.65°. The photocurrent generation was measured and an anodic photocurrent response was obtained. The electronic spectrum was studied by using TDDFr method on the basis of optimized geometries with B3LYP method. The obtained results are in good agreement with the experimental values. |
| 关 键 词： | 晶体结构 柔光罩 合成 亚基 B3LYP方法 标题化合物 二氯甲烷 三斜晶系 |
Synthesis,Crystal Structure and Prosperities of 10-(4,5-Dibenzylthio-1,3-dithiol-2-ylidene)anthracen-9(10H)-one |
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| ZHU Yu-Lan,TIAN Li-Bin,KAN Yu-He,YIN Qi-Fan,WU Kai,CUI Heng-Bo. Synthesis,Crystal Structure and Prosperities of 10-(4,5-Dibenzylthio-1,3-dithiol-2-ylidene)anthracen-9(10H)-one[J]. Chinese Journal of Structural Chemistry, 2009, 28(6): 677-682 | |
| Authors: | ZHU Yu-Lan TIAN Li-Bin KAN Yu-He YIN Qi-Fan WU Kai CUI Heng-Bo |
| Affiliation: | 1. Jiangsu Key Laboratory for Chemistry of Low-dimensional Materials, Huaiyin Teachers College, Huai'an 223001, China;Department of Chemistry, Science College, Yanbian University, Yanji 133002, China 2. Jiangsu Key Laboratory for Chemistry of Low-dimensional Materials, Huaiyin Teachers College, Huai'an 223001, China 3. Department of Chemistry, Science College, Yanbian University, Yanji 133002, China |
| Abstract: | The title compound 10-(4,5-dibenzylthio-1,3-dithiol-2-ylidene)anthracen-9(10H)- one (C31H22OS4) has been synthesized, and its crystal structure was prepared by crystallization from CH2Cl2-MeOH. The crystal belongs to the triclinie system, space group P1 with a = 10.9758(3), b = 11.4241(4), c = 11.7460(2) A, α = 62.379(2), β = 81.227(3),γ = 80.321(2)°, Mr = 538.73, V = 1281.69(7) A3, Z = 2, Dc = 1.396 g/cm3, F(000) = 560,μ = 0.395 mm-1, the final R = 0.0291 and wR = 0.0739. The molecular structure is severely distorted from planarity. The central ring of anthraquinone moiety adopts a boat conformation, while the two outer benzene rings are tilted in the opposite direction to form a dihedral angle of 23.65°. The photocurrent generation was measured and an anodic photoeurrent response was obtained. The electronic spectrum was studied by using TDDFT method on the basis of optimized geometries with B3LYP method. The obtained results are in good agreement with the experimental values. |
| Keywords: | 1 3-dithiol-2-ylidene crystal structure photocurrent response density functional theory |
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