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

作　　者：吴杰颖 赵琼 刘昭第 李建凤 周虹屏 田玉鹏 

机构地区：[1]Department of Chemistry,Anhui Province Key Laboratory of Functional Inorganic Materials,Anhui University [2]State Key Laboratory of Crystal Materials,Shangdong University [3]State Key Laboratory of Coordination Chemistry,Nanjing University

出　　处：《Chinese Journal of Structural Chemistry》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)

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.

关 键 词：crystal structure PYRIDINE carbazole derivatives SYNTHESIS spectroscopiccharacterization DFT calculations 

分 类 号：O621.13[理学—有机化学]