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采用密度函数理论的Becke三参数交换能和LYP关联能混和泛函B3LYP,在6-311+G(2df,2p)基组水平上,优化获得了钙、镁的一、二价离子与胞嘧啶分子的各互变异构体形成复合物稳定结构,并在此基础上进行频率计算。根据计算结果,对比分析了一、二价钙、镁离子与相同嘧啶分子形成稳定复合物的振动情况。从分析结果看,由于离子的作用,振动特征会发生相应的变化,主要表现在与离子直接作用的那个原子在参与环的振动时,频率和振幅都发生变化,产生这种变化的原因是由于离子与单体嘧啶分子的不同位置作用,改变了单体分子的作用力常数和质量因素,引起振动模式的改变,从而改变振动特征。
The density functional theory Becke three-parameter exchange energy and LYP correlation can be mixed functional B3LYP, 6-311 + G (2df, 2p) basis set level optimization of calcium and magnesium one and two ions and cytosine Each tautomer of the molecule forms a stable structure of the complex, on the basis of which the frequency is calculated. According to the calculation results, the vibrational situation of the formation of stable complexes with one and two-valent calcium and magnesium ions and the same pyrimidine molecule was analyzed. From the analysis results, due to the role of ions, the vibration features will change accordingly, mainly in the ion and the atoms directly involved in the vibration of the ring, the frequency and amplitude have changed, the reason for this change is due to The different positions of ions and monomeric pyrimidine molecules alter the force constants and quality factors of the monomer molecules, causing changes in the vibrational modes and changing the vibrational characteristics.