Properties, theoretical study and crystal structure of 3-benzothiazole-9-ethyl carbazole

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	Properties, theoretical study and crystal structure of 3-benzothiazole-9-ethyl carbazole
	Gu, Yingchun 1,2; Lin, Dayong 3; Fei, Xuening 1,3; Wang, Cuihong 1; Li, Ling 1; Tang, Yalin 2; Zhou, Jianguo 1
刊名	LUMINESCENCE
	2016-09-01
卷号	31 期号:6 页码:1229-1236
关键词	3-benzothiazole-9-ethyl carbazole spectra properties crystal structure theoretical study stability constant
英文摘要	The title compound of 3-benzothiazole-9-ethyl carbazole was synthesized by the reaction of 3-aldehyde-9-ethyl carbazole and 2-aminothiophenol. The compound was characterized by H-1 nuclear magnetic resonance (NMR) and mass spectrometry (MS). Its crystal structure was obtained and determined by single crystal X-ray diffraction. The results showed that the crystal belongs to the orthorhombic crystal system and the cell parameters of space group P2(1)2(1)2(1) were a=5.6626 (12) angstrom, b=12.606 (3) angstrom, c=22.639 (5) angstrom, =90 degrees, =90 degrees, =90 degrees, V=1616.0 (6) angstrom(3), Z=4, Dc=1.350mg/m(3). The UV-vis and fluorescence spectra were also studied preliminarily. The fluorescence spectra of the title compound with bovine serum albumin (BSA) showed that BSA could be marked with the compound and the stability constant between them was 0.82x10(7)M(-1). Meanwhile, the crystal and molecule were theoretically surveyed by density functional tight-binding (DFTB). The results showed that there was an orbital overlap for lowest unoccupied molecular orbital (LUMO) between the neighbouring molecules for the crystal, which is different from the molecule structure. It was also showed that the crystal structure is a non-conductor. Copyright (c) 2016 John Wiley & Sons, Ltd.
收录类别	SCI
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/35425]
专题	化学研究所_分子动态与稳态结构实验室
作者单位	1.Tianjin Chengjian Univ, Sch Sci, Tianjin 300384, Peoples R China 2.Chinese Acad Sci, Inst Chem, Beijing 100190, Peoples R China 3.Tianjin Univ, Sch Environm Sci & Engn, Tianjin 300072, Peoples R China
推荐引用方式 GB/T 7714	Gu, Yingchun,Lin, Dayong,Fei, Xuening,et al. Properties, theoretical study and crystal structure of 3-benzothiazole-9-ethyl carbazole[J]. LUMINESCENCE,2016,31(6):1229-1236.
APA	Gu, Yingchun.,Lin, Dayong.,Fei, Xuening.,Wang, Cuihong.,Li, Ling.,...&Zhou, Jianguo.(2016).Properties, theoretical study and crystal structure of 3-benzothiazole-9-ethyl carbazole.LUMINESCENCE,31(6),1229-1236.
MLA	Gu, Yingchun,et al."Properties, theoretical study and crystal structure of 3-benzothiazole-9-ethyl carbazole".LUMINESCENCE 31.6(2016):1229-1236.