9-Methyl-3-phenyldiazenyI-9H-car-bazole: X-ray and DFT-calculated structures

Janusz B. Kyziot; Krzysztof Ejsmont

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9-Methyl-3-phenyldiazenyI-9H-car-bazole: X-ray and DFT-calculated structures

机译：9-Methyl-3-phenyldiazenyI-9H-car-bazole: x射线和DFT-calculated结构

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The title compound, Q9H15N3, was prepared by condensation of 3-nitrosocarbazole and aniline with, subsequent methyl-ation. The structure is built up of stacks of almost planar molecules. Density functional theory (DFT) calculations predict a completely planar conformation, different from that observed in the crystal lattice. HOMA (harmonic oscillator model of aromaticity) indices, calculated for three aromatic rings, demonstrate the small influence of the azo substituent on it electrons in the carbazole system.

机译：标题化合物,Q9H15N3准备的冷凝3-nitrosocarbazole和苯胺,后续methyl-ation。堆栈的建立几乎平面分子。密度泛函理论(DFT)计算预测一个完全平面构象,不同于观察到的晶体晶格。芳香性)指标,计算出三个芳香环,证明小的影响偶氮取代基的电子咔唑体系。

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来源
《Acta crystallographica.Section D. Biological crystallography》 |2007年第2期|o77-79|共3页
作者
Janusz B. Kyziot; Krzysztof Ejsmont;
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作者单位

Institute of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland;

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原文格式 PDF
正文语种英语
中图分类化学;
关键词
Cars; aniline; Condensation (physical)chimneysX-rays;

机译：汽车;苯胺缩合chimneysX-rays(物理);

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9-Methyl-3-phenyldiazenyI-9H-car-bazole: X-ray and DFT-calculated structures

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