Reference

Quantum chemistry studies on the structure and electronic spectra of a new anticancer drug 7-chloro-4-quinolinol N-oxide

Quantum chemistry studies on the structure and electronic spectra of a new anticancer drug 7-chloro-4-quinolinol N-oxide. Gao, Zhiming; Hou, Dongyan; Li, Zhiru; Li, Jun; Feng, Jikang (Dep. Chem., Jilin Univ.Chemicals with cas numbers 86-99-7 and 139256-89-6 also play role., Chengchun, Peop. Rep. China). Jilin Daxue Ziran Kexue Xuebao, (2), 103-5 (Chinese) 1991. CODEN: CLTTDI. ISSN: 0529-0279. DOCUMENT TYPE: Journal CA Section: 1 (Pharmacology) The geometry of a new anticancer drug, 7-chloro-4-quinolinol N-oxide (I) was optimized by MINDO/3 method. Based on this geometry, INDO/1 SCF and CI calcns. were performed. It was found that calcd. results are highly consistent with exptl. data, which demonstrates that calcd. geometry is rather close to virtual one. Furthermore, the structure and spectral electron transition mechanism are discussed in detail by comparison with 7-chloro-4-quinolinol. .