摘要
喹诺酮类药物是目前广泛用于治疗各种感染性疾病的化学合成药物。文章采用量子化学B3LYP方法,在6-31g基组水平下对4种喹诺酮类药物进行几何构型优化,经振动分析,均未出现虚频率。在此基础上用CIS方法计算了4种化合物的荧光光谱,所得计算值与实验值基本相符。
Quinolones are widely used in cure infectious diseases.The fluorescence spectra of the four quinolones have been studied in this paper.Geometric configurations of the four quinolones have been optimized by DFT methods B3LYP/6-31g of quantum chemistry.There is no imaginary frequency in vibrational analysis.Their fluorescence spectra have also been calculated by CIS/6-31g.The results of calculation are essentially consistent with experimental values.
出处
《四川理工学院学报（自然科学版）》
CAS
2010年第5期570-571,579,共3页
Journal of Sichuan University of Science & Engineering(Natural Science Edition)
基金
四川理工学院人才科研项目(2009XJKRL001)
关键词
喹诺酮
荧光光谱
量子化学
Quinolones
quantum chemistry
fluorescence spectra
