计算化学在紫外可见吸收光谱教学中的应用

以L-酪氨酸为案例,结合计算化学手段,设计了采集紫外可见吸收光谱的教学方案,并探讨了计算化学在紫外可见吸收光谱教学中的具体应用。通过对该分子紫外可见光谱的模拟与指认,以及利用多种方法对其不同电子激发过程开展分析,不仅可以有效解释实验光谱吸收峰的来源,还能获取一系列具有教学意义的等值面图形与数据,来帮助学生加强对轨道跃迁类型、电子转移与空穴-电子分布等电子激发特性方面的感性认识,从而使得教学内容既有趣生动,又富有理论深度。     

Ultrasound Assisted Synthesis of Nanoscale NH_2-MIL-53(Fe) for the Adsorption of Dye

Nanometer blocks of amide-functionalized Fe(Ⅲ)-based metal-organic frameworks,NH2-MIL-53(Fe),were prepared via ultrasonic method without any surfactants at room temperature and atmospheric pressure.The characterization for the as-prepared nano-structured MOFs was established by XRD,SEM,TEM,XPS and N2 adsorption-desorption.The as-prepared sample with high specific surface area(179.9 m²·g^-1)showed excellent adsorption for methylene blue in the liquid phase.The as-prepared NH₂-MIL-53(Fe)adsorbent seems to be a promising material in practice for organic dye removal from aqueous solution.