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

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• 作者：Yingchun Gu ; Dayong Lin ; Xuening Fei ; Cuihong Wang ; Ling Li ; Yalin Tang and Jianguo Zhou
• 刊名：Luminescence
• 出版年：2016
• 出版时间：September 2016
• 年：2016
• 卷：31
• 期：6
• 页码：1229-1236
• 全文大小：873K
• ISSN：1522-7243

文摘

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 ¹H 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) Å, b = 12.606 (3) Å, c = 22.639 (5) Å, α = 90°, β = 90°, γ = 90°, V = 1616.0 (6) ų, Z = 4, Dc = 1.350 mg/m³. 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 0.82 × 10⁷ 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