5-(2-芳氧甲基苯并咪唑-1-亚甲基)-1,3,4噁二唑-2-硫酮的结构,光谱与热力学性质的理论研究

Theoretical study on the structure,spectra and thermodynamic property of 5-(2-aryloxy-methylbenzimidazole-1-carbadehyde)-1,3,4-oxadiazole-2-thione

采用密度泛函理论B3LYP方法对标题化合物分子进行几何构型优化和频率计算,得到红外光谱和拉曼光谱及不同温度下的热力学性质.计算模拟分子在气相和不同溶剂下的电子吸收光谱.结果显示,分子内氢键的形成有利于分子稳定,并与实验晶体结构一致.气相中最大吸收峰出现在236nm处,属于近紫外区,溶剂作用使其蓝移(减小)20nm左右,且与溶剂极性无关.

The geometry structure optimization and frequency calculation of the title compound molecule have been studied using density functional theory B3LYP method,and infrared spectrum,Raman spectrum and thermodynamic properties at different temperatures have been obtained.The electronic absorption spectrum in gas and different solvent have been calculated and simulated.The results showed that the formation of intra-molecular hydrogen bond was helpful to stability of the title compound molecule,which was in good agreement with experimental crystal structure.The peak of maximal absorption located at 236 nm in gas,belonging to near UV,and solvent effect made the maximal absorption wavelength blue-shifted about 20 nm,and independent of solvent polarity.