4种菁染料化合物结构和性能的密度泛函理论研究

A Density Functional Theory Study on the Structure and Property of Four Cyanines

运用量子化学的密度泛函方法 ,在B3LYP/ 6 - 31G水平下全优化计算了近期合成的正离子型菁染料与相应中性化合物的分子几何构型和电子结构 ,由前线分子轨道理论提供了反应的活性原子和活性键。此外 ,还通过ZINDO/S计算得到了它们的紫外光谱。联系实验事实和有机电子结构理论对计算结果进行了讨论。 4种标题物的紫外光谱λmax 的计算值、实测值以及前线轨道能级差值 (ΔE)三者之间呈现一致的大小排序。

The molecular geometries and electronic structures of four ionic and neutral cyanines synthesized by the authors recently have been calculated at the B3LYP/6-31G level of density functional theory (DFT). The active atoms and bonds of reaction were provided by frontier molecular orbital theory. In addition, their ultraviolet spectra were obtained by ZINDO/S calculations. The calculated results were discussed relating to experiments and organic electronic structure theory. The order of the calculated and experimental measured λ max s is in consistent with that of the calculated energy differences between the frontier MOs for cyanines.