Lee Ah-Rang, Han Won-Sik
Department of Chemistry, Seoul Women's University, 621 Hwarang-ro, Nowon-gu, Seoul 139-774, South Korea.
Acta Crystallogr C Struct Chem. 2015 Mar;71(Pt 3):195-8. doi: 10.1107/S2053229615002624. Epub 2015 Feb 14.
The crystal structure of the title bifunctional silicon-bridged compound, C(35)H(31)NSi, (I), has been determined. The compound crystallizes in the centrosymmetric space group P2(1)/c. In the crystal structure, the pairs of aryl rings in the two different chromophores, i.e. 9-phenyl-9H-carbazole and 9,9-dimethyl-9H-fluorene, are positioned orthogonally. In the crystal packing, no classical hydrogen bonding is observed. UV-Vis absorption and fluorescence emission spectra show that the central Si atom successfully breaks the electronic conjugation between the two different chromophores, and this was further analysed by density functional theory (DFT) calculations.
已确定标题双功能硅桥联化合物C(35)H(31)NSi(I)的晶体结构。该化合物结晶于中心对称空间群P2(1)/c。在晶体结构中,两个不同发色团(即9-苯基-9H-咔唑和9,9-二甲基-9H-芴)中的芳环对相互正交排列。在晶体堆积中,未观察到经典氢键。紫外-可见吸收光谱和荧光发射光谱表明,中心硅原子成功地打破了两个不同发色团之间的电子共轭,并且通过密度泛函理论(DFT)计算对此进行了进一步分析。