摘要
用MINDO/3方法确定了7-氯-4-喹啉醇氮氧化物的分子几何构型,进行了INDO/1+Cl计算,所得计算光谱数据与实验光谱数据吻合,并通过与7-氯-4-喹啉醇分子的比较,分析讨论了其分子的电子结构和UV电子跃迁机理。
The geometry of a new anticancerous medicament, 7-chloro-4-quinolinol N-oxide, was optimized by MINDO/3 method. Based on this geometry, INDO/1 SCF and CI calculations were performed. It was found that calculated results are highly consistent with experimental data, which demonstrates that calculated 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.
出处
《吉林大学自然科学学报》
CSCD
1991年第2期103-105,共3页
Acta Scientiarum Naturalium Universitatis Jilinensis
关键词
抗癌药物
7-氯喹啉醇
氮氧化物
7-chloro-4-quinolinol N-oxide, molecular geometry, electronic structure
