摘要
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.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2010年第11期7736-7742,共7页
Acta Physica Sinica
基金
四川省教育厅自然科学重点基金(批准号:07ZA036)的课题~~
关键词
咪唑
硫酮
光谱与热力学性质
密度泛函理论
midazole
thione
spectra and thermodynamic properties
density functional theory