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

Chem. J. Chinese Universities ›› 1991, Vol. 12 ›› Issue (10): 1403.

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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. 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

Abstract

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

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Hou Dong-yan, Gao Zhi-ming, Wu Tong-hao. The Influence of Ligand Oxygen Atom on the Electronic Structure of 7-Chloro-4-Quinolinol Structural Unit[J]. Chem. J. Chinese Universities, 1991, 12(10): 1403.

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

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