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

被引：2
|
作者：
刘艳秋 [1 ]
张志文 [1 ]
李丹丹 [1 ]
周虹屏 [1 ]
田玉鹏 [1 ]
吴杰颖 [1 ]
机构：
[1] Department of Chemistry,Key Laboratory of Functional Inorganic Materials Chemistry of Anhui Province,Anhui University
来源：
结构化学 | 2013年 / 32卷 / 05期
基金：
中国国家自然科学基金;
关键词：
crystal structure; thiosemicarbanzone; carbazole; theoretical study; UV–Visible spectroscopy;
D O I：
暂无
中图分类号：
O626 [杂环化合物];
学科分类号：
070303 ; 081704 ;
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.
引用
收藏
页码：659 / 666
页数：8
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