高等学校化学学报 ›› 1991, Vol. 12 ›› Issue (10): 1403.

• 论文 • 上一篇    下一篇

配位氧原子对7-氯-4-喹啉醇结构单元电子结构的影响

侯冬岩1, 高志明2, 吴通好2   

  1. 1. 鞍山师范专科学校化学系;
    2. 吉林大学化学系, 长春, 130021
  • 收稿日期:1990-06-12 出版日期:1991-10-24 发布日期:1991-10-24
  • 通讯作者: 高志明

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

Hou Dong-yan1, Gao Zhi-ming2, Wu Tong-hao2   

  1. 1. Dept. of Clam., Anshan Teacher' s College;
    2. Dept.of Chem., Jilin Unir., Changchan, 130023
  • Received:1990-06-12 Online:1991-10-24 Published:1991-10-24

摘要: 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。

关键词: INDO法, 组态相互作用, 抗癌, 喹啉醇

Abstract: 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.

Key words: INDO method, Configuration Interaction (CI), Anticancer, Quinolinol

TrendMD: