| 赖丽燕,刘峥,刘进,刘洁,谢思维.化学通报,2014,77(8):777. |
| 3,5-二溴水杨醛缩-2-氨基苯并噻唑席夫碱的合成、晶体结构和分子动力学研究 |
| Synthesis, Crystal Structure and Molecular Dynamics of 3,5 - Dibromo-salicylaldehyde and 2 – Aminobenzothiazole Schiff base |
| 投稿时间：2014-01-23 修订日期：2014-02-12 |
| DOI： |
| 中文关键词: 2-氨基苯并噻唑 席夫碱 合成 分子结构 分子动力学 |
| 英文关键词:2 – aminobenzothiazole Schiff bases synthesis Molecular structure Molecular dynamics |
| 基金项目:国家自然科学基金资助项目(21266006)；广西自然科学基金资助项目(2012GXNSFAA053034) |
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| 中文摘要: |
| 以2-氨基苯并噻唑和3,5-二溴水杨醛为原料合成了一种新的席夫碱化合物[C14H8Br2N2OS],用元素分析、红外光谱、紫外光谱、荧光光谱和热重分析对其结构进行了表征,并研究其谱学性质。X-射线单晶衍射表明,晶体结构属单斜晶系,空间群P21/c,晶胞参数：a = 12.0433(4) nm,b=8.0953(3) nm,c=14.7077(5) nm,V = 1389.85(8) ?3,Z = 4,Dc = 1.969 Mg/m3,R1(I>2σ(I))= 0.0338,wR2(I>2σ(I))= 0.0657。该化合物通过氢键C—H…Br和卤键N…Br以及分子间的π-π堆积作用形成了稳定的二维网络结构。利用动力学Materials Studio5.5模拟软件,对席夫碱分子在金属表面的吸附行为以及缓蚀机理进行了研究,并对相关径向分布函数进行了分析。 |
| 英文摘要: |
| A new Schiff base [C14H8Br2N2OS] has been synthesized via the reaction of the 3,5 - dibromo-salicylaldehyde with the 2 – aminobenzothiazole. The tiltle compound was characterized by elemental analysis, spectral method (IR), UV spectra, fluorescence spectra and TG analysis. Its crystal structure was determined by X-ray single crystal diffraction method. The crystal belongs to monoclinic system with space group P21/c, a=12.0433(4) nm,b=8.0953(3) nm,c=14.7077(5) nm,V=1.38985(8) nm3,Z=4,Dc=1.969 Mg/m3,R1(I>2σ(I))= 0.0338,wR2(I>2σ(I))= 0.0657.Weak intermolecular C—H…Br hydrogen bonds, halogen bonds, and π–π stackings interactions link the Schiff base into two-dimensional network structure. The adsorption behavior and adsorption mechanism of the Schiff base molecules on metal surface and the analysis of pair correlation functions have been investigated |
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