论文部分内容阅读
采用密度泛函方法在B3LYP/6-31G*水平上优化了49个模型化合物X-Ph Ph CH=NPh-Y的几何构型,获得了化合物苯胺环与C=N的二面角τ2.为了验证计算结果的可靠性,合成并培养了Ph Ph CH=NPh-OMe化合物的单晶.研究表明,二面角τ2随着取代基X和Y的变化而显著地变化,τ2变化范围为142.42°~156.90°.计算结果和实验数据基本吻合,表明该计算方法具有较好的可靠性;在此基础上,研究了模型化合物中取代基对二面角τ2的影响,同时还构建了一个能表达取代基和分子构型关系的定量模型.该研究为探讨芳基希夫碱分子中取代基对分子构型的影响提供了一种切实可行的方法.
The geometrical configurations of 49 model compounds, X-Ph Ph CH = NPh-Y, were optimized at the B3LYP / 6-31G * level using the density functional theory and the dihedral angle τ2 of the aniline ring of the compound with C = N was obtained. The computational results were validated and single crystals of Ph Ph CH = NPh-OMe compounds were synthesized and studied. The results show that the dihedral angle τ2 significantly changes with the change of X and Y substituents, and the range of τ2 is 142.42 ° ~ 156.90 °. The calculation results are in good agreement with the experimental data, which shows that the calculation method has good reliability. On the basis of this, the influence of the substituents on the dihedral angle τ2 of the model compounds has been studied. The quantitative model of the relationship between substituents and molecular configuration.The study provides a practical method for exploring the influence of substituents on the molecular structure of aryl Schiff base molecule.