配位氧原子对7-氯-4-喹啉醇结构单元电子结构的影响

The Influence of Ligand Oxygen Atom on the Electronic Structure of 7-Chloro-4-Quinolinol Structural Unit

7-氯-4-喹啉醇氮氧化合物(Ⅰ)已被临床证明是一种抗癌新药,而7-氯-4-喹啉醇(Ⅱ)则不具有抗癌活性,二者在结构上只差1个配位氧原子,本文试图通过电子结构的比较分析阐明配位氧原子引起的7-氯-4-喹啉醇结构单元的电子结构变化,MINDO/3构型优化计算表明,化合物Ⅰ、Ⅱ皆为平面结构的几何构型,在此基础上进行了INDO/1+CI计算。

It has been found that the 7-chloro-4-quinolinol N-oxide is an anticancer drug, while 7-chloro-4-quinolinol is not anticancerous. In order to understand the difference between their electronic structures, we have performed M1NDO/3 optimization and INDO/1+Cl calculations. It was found that the theoretical results are highly consistent with the experimental data. Especially, the transition mechanism of electronic spectra was revealed.