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：

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

页码：659 / 666

页数：8

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