Synthesis,Crystal Structure and Density Functional Theory Studies of 9-Hexyl-3-((pyridin-4-yl)vinyl)-9H-carbazol

Synthesis,Crystal Structure and Density Functional Theory Studies of 9-Hexyl-3-((pyridin-4-yl)vinyl)-9H-carbazol

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摘要 A novel pyridine derivate, 9-hexyl-3-（（pyridin-4-yl）vinyl）-9H-carbazole, was synthesized and characterized by 1H NMR spectra and X-ray diffraction analysis. The complex crystallizes in monoclinic, space group P21/n with a = 9.111（5）, b = 8.239（5）, c = 26.835（5） A, β = 95.340（5）°, Mr = 354.48, V = 2005.6（17） A3, Z = 4, Dc = 1.174 g/cm3,μ = 0.068 mm^-1, F（000） = 760, R = 0.0565 and wR = 0.1550 for 12635 observed reflections （I 〉 2σ（I））. Density functional theory （DFT） calculations were carried out to interpret its UV-Vis spectra, and the results are in agreement with the available experiments. A novel pyridine derivate, 9-hexyl-3-（（pyridin-4-yl）vinyl）-9H-carbazole, was synthesized and characterized by 1H NMR spectra and X-ray diffraction analysis. The complex crystallizes in monoclinic, space group P21/n with a = 9.111（5）, b = 8.239（5）, c = 26.835（5） A, β = 95.340（5）°, Mr = 354.48, V = 2005.6（17） A3, Z = 4, Dc = 1.174 g/cm3,μ = 0.068 mm^-1, F（000） = 760, R = 0.0565 and wR = 0.1550 for 12635 observed reflections （I 〉 2σ（I））. Density functional theory （DFT） calculations were carried out to interpret its UV-Vis spectra, and the results are in agreement with the available experiments.

作者吴杰颖赵琼刘昭第李建凤周虹屏田玉鹏

机构地区 Department of Chemistry State Key Laboratory of Crystal Materials State Key Laboratory of Coordination Chemistry

出处《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2009年第9期1160-1166,共7页 结构化学（英文）

基金 supported by the National Natural Science Foundation of China (50532030,20771001,50703001) the Foundation for Scientific Innovation Team of Anhui Province (2006KJ007TD) Doctoral Program Foundation of Ministry of Education (20050357001)

关键词 crystal structure PYRIDINE carbazole derivatives SYNTHESIS spectroscopiccharacterization DFT calculations crystal structure, pyridine, carbazole derivatives, synthesis, spectroscopiccharacterization, DFT calculations

分类号 O621.13 [理学—有机化学]

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Chinese Journal of Structural Chemistry

2009年第9期

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Synthesis,Crystal Structure and Density Functional Theory Studies of 9-Hexyl-3-((pyridin-4-yl)vinyl)-9H-carbazol

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