原子与分子物理学报2013，Vol.30Issue(4)：545-548,4.DOI:10.3969/j.issn.1000-0364.2013.04.005
左旋尤利沙星电子结构及ECD谱的理论研究
Theoretical study on the structure and ECD spectrum of S-ulifoxacin
摘要
Abstract
The structure and ECD spectrum of S-ulifoxacin were studied by using density functional theory (DFT) and time-dependent density function theory (TD-DFT) at the B3LYP/6-311+ +G** level.The calculation results demonstrate that the conjugated effect is observed among rings A,B,C and carboxyl group.The topology analysis shows that there is a bond critical point between the H(7) atom and N(4) atom,namely to indicate the formation of intramolecular hydrogen bond.In water,the bond length is shortened to 0.1624 nm and the electronic charge density of bond critical point is increased to 0.0581 a.u.,verifying the enhancement of the bond in this solution.The calculated Electronic Circular Dichroism (ECD) spectrum agrees well with the experimental ECD spectrum.Detailed analyses of the ECD spectra in water solution reveal that negative cotton effect could be observed at 244 nm,and positive cotton effects could be observed at 253,278,333 nm.The orbital composition analysis shows that the molecular orbitals referring to above charge transfer transition are π orbital.This means that all the cotton effects in the ECD spectrum are caused by the π-π* charge transfer transition.Above findings could provide a deep insight into the electronic structure and chioptical properties of ulifoxacin.关键词
尤利沙星/电子结构/ECD谱/理论研究Key words
ulifoxacin/ electronic structure/ ECD spectrum/ theoretical study分类
化学化工引用本文复制引用
蒋启华,张海东,邓萍..左旋尤利沙星电子结构及ECD谱的理论研究[J].原子与分子物理学报,2013,30(4):545-548,4.基金项目
重庆市教委科学技术研究项目(KJ120307) （KJ120307）
