Synthesis, Crystal Structure and Theoretical Studies of (E)-1-((9-(2-(2-methoxyethoxy)ethyl)-9H-carbazol-3-yl)methylene)thiosemicarbazide  

作　　者：刘艳秋 张志文 李丹丹 周虹屏 田玉鹏 吴杰颖 

机构地区：[1]Department of Chemistry,Key Laboratory of Functional Inorganic Materials Chemistry of Anhui Province,Anhui University

出　　处：《Chinese Journal of Structural Chemistry》2013年第5期659-666,共8页结构化学（英文）

基　　金：supported by the National Natural Science Foundation of China (51142011);Natural Science Foundation of Anhui Province (1208085MB22);Education Department of Anhui Province (KJ2010A030)

摘　　要：A novel thiosemicarbazide derivative, （E）-1-（9-（2-（2-methoxyethoxy）ethyl）-9H-carbazol-3-yl） methylene）-thiosemicarbazide （CMT）, was synthesized and structurally characterized by IR, 1H-NMR, EI-MS and single-crystal X-ray diffraction. It crystallizes in monoclinic, space group P21/c with a = 14.769（5）, b = 8.279（5）, c = 17.166（5） , β = 114.391（5）°, V = 1911.6（14） 3, Z = 4, F（000） = 784, Dc = 1.287 g/m3, Mr = 370.47, μ = 0.190 mm-1, the final R = 0.0390 and wR = 0.1358 for 1446 observed reflections with Ⅰ 〉 2σ（Ⅰ）. The UV-vis absorption spectra of CMT were explained based on quantum chemical calculations, using time dependent density functional theory （TD-DFT） at the B3LYP/6-31G （d） level.A novel thiosemicarbazide derivative, （E）-1-（9-（2-（2-methoxyethoxy）ethyl）-9H-carbazol-3-yl） methylene）-thiosemicarbazide （CMT）, was synthesized and structurally characterized by IR, 1H-NMR, EI-MS and single-crystal X-ray diffraction. It crystallizes in monoclinic, space group P21/c with a = 14.769（5）, b = 8.279（5）, c = 17.166（5） , β = 114.391（5）°, V = 1911.6（14） 3, Z = 4, F（000） = 784, Dc = 1.287 g/m3, Mr = 370.47, μ = 0.190 mm-1, the final R = 0.0390 and wR = 0.1358 for 1446 observed reflections with Ⅰ 〉 2σ（Ⅰ）. The UV-vis absorption spectra of CMT were explained based on quantum chemical calculations, using time dependent density functional theory （TD-DFT） at the B3LYP/6-31G （d） level.

关 键 词：crystal structure thiosemicarbanzone carbazole theoretical study UV-Visible spectroscopy 

分 类 号：O626[理学—有机化学] O614.121[理学—化学]