物理学报2011，Vol.60Issue(4)：131-138,8.
木榄醇手性光谱的密度泛函研究
Density functional study on chirospectra of bruguierols
摘要
Abstract
The theoretical investigation of the chiral optics is induive to the elucidation of the optically rotational mechanism and the design of the novel chiral drugs. The optical rotation ( OR), the vibrational circular dichroism ( VCD ), and the electronic circular dichroism (ECD) spectra of a series of newly-found bio-active molecules, bruguierols A-C, are calculated with the gradient-corrected density functional theory method. On the basis of molecular structure, normally vibrational modes and electronic structure, we explore the microscopic origin of molecular chirality and discuss the solvent effects of OR and ECD spectra. The results show that the introduction of OH modulates the molecular chirality. The methyl group and the phenyl group enhance the molecular chirality. The normal vibrations and the electronic transitions on the chiral skeleton play critical roles in producing the chiral spectra. The solvent effect decreases OR and weakens the ECD spectra.关键词
木榄醇/光学活性/密度泛函理论/圆二色谱Key words
bruguierol/ optical activity/ density functional theory/ circular dichroism引用本文复制引用
莽朝永,苟高章,刘彩萍,吴克琛..木榄醇手性光谱的密度泛函研究[J].物理学报,2011,60(4):131-138,8.基金项目
云南省教育厅基金(批准号:07Z11621)大理学院引进人才科研启动基金(批准号:KY421040)资助的课题. （批准号:07Z11621）
