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运用密度泛函理论在B3LYP/6-31G水平上对甲酰胺水杨酰腙及2种取代物进行了几何构型全优化,并对其稳定性和振动光谱进行了研究。在此基础上采用含时密度泛函方法(TD-DFT)计算了它们的第一激发态的电子跃迁能,得到最大吸收波长厘γ_(max)。计算表明,随着配体甲酰胺水杨酰腙的N原子的取代基数目增加,N原子与C原子生成的键级不断增加,合成配合物的可能性越来越大。N,N-二甲基甲酰胺水杨酰腙红外光谱的计算数据与实验值吻合。取代基的引入,导致最大吸收波长红移。
The geometrical configurations of formamide salicyloyl hydrazone and two substituted species were optimized at the B3LYP / 6-31G level using density functional theory, and their stability and vibrational spectra were studied. Based on this, the electronic transition energies of their first excited states were calculated by time-dependent density functional method (TD-DFT), and the maximum absorption wavelength, γ γmax, was obtained. Calculations show that with the increase of the number of N atoms of the ligand formamide salicyloyl hydrazone, the bond order between N atom and C atom increases, and the possibility of synthesizing the complex is more and more obvious. N, N-dimethylformamide salicyloyl hydrazone infrared spectra of the calculated data and experimental values ?? coincide. The introduction of a substituent results in a red shift of the maximum absorption wavelength.