【摘要】 在密度泛函理论B3LYP水平上,使用6-31G基组,对ZnPor(C₃₇H₂₉O₃N),ZnPor(C₄₂H₃₇O₅N)和ZnPor(C₃₂H₃₀O₄N)分子结构进行优化,模拟出红外和紫外吸收光谱图,对这三个分子的结构和性质进行比较分析.实验结果表明,ZnPor(C₄₂H₃₇O₅N)有做太阳能敏化剂的潜力.更多还原

【Abstract】 In the density functional theory,B3LYP level,using 6-31 Gbasis set,the structure of ZnPor(C₃₇H₂₉O₃N),ZnPor(C₄₂H₃₇O₅N)and ZnPor(C₃₂H₃₀O₄N)molecules was optimized,simulate the infrared and ultraviolet absorption spectra,the structure and properties of these three molecules were compared and analyzed.Experimental results show that,ZnPor(C₄₂H₃₇O₅N)has the potential to do solar sensitizer.更多还原