【摘要】 运用密度泛函理论B3LYP方法,6-311G*和6-311+G*基函数对4,6-二甲氧基-2-嘧啶氨基甲酸甲酯分子结构与光谱性质进行理论研究,得到分子的平衡结构参数和最大吸收波长.4,6-二甲氧基-2-嘧啶氨基甲酸甲酯分子具有Cs对称性和较大的前线轨道能隙值.基函数对计算结果无影响.更多还原

【Abstract】 The molecular structure and spectra properties of methyl N-(4,6-dimethoxypyrimidin-2-yl) carbamate have been studied using density functional theory B3LYP method and 6-311G*,6-311+G* basis set,and the equilibrious geometry parameters and maximal absorption wavelength of title compound were obtained.Methyl N-(4,6-dimethoxypyrimidin2-yl) carbamate molecule has Cs symmetry and large energy gap.The basis set has no effect on calculated results.更多还原