云南松松塔中两种新木脂素圆二色谱的密度泛函研究  

Density functional study on the circular dichroism of two neolignans from the pinecones of Pinus yunnanensis Franch

作　　者：杨颖[1] 刘光明[1] 李冬梅[1] 李寅珊[1] 雷婷[1] 罗建蓉[1] 赖泳[1] 莽朝永[1,2] 

机构地区：[1]大理学院药学与化学学院,大理671000 [2]大理学院药物研究所,大理671000

出　　处：《原子与分子物理学报》2013年第6期873-878,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(81260632)

摘　　要：采用梯度校正的密度泛函理论方法,计算了云南松松塔中分离的2种新木脂素的绝对结构为7S,8R的手性结构、电子吸收光谱、电子圆二色谱、红外振动光谱和振动圆二色谱,计算值与实验值相符.分子轨道和振动模式分析表明,两种新木质素具有相似的手性光谱.电荷密度转移对电子圆二色谱具有主要贡献;而振动圆二色谱主要源于分子骨架运动.Density functional theory method was employed to calculate the chiral stereo-chemical struc- tures,electronic absorption spectra, electronic circular dichroism （ECD）, infrared vibrational spectra and vibrational circular dichroism （VCD） of two neolignans with 7S,8R absolute configurations from the pinecones of Pinus yunnanensis Franch. The calculated results have a good agreement with the experi- ments. The analyses of molecular orbitals and vibrational modes reveal that the two neolignans display the similar chiral spectra. We behold that the electronic transitions with charge transference make the important contributions to the ECD spectra while the VCD spectra have the important origins in the mo- lecular skeleton stretches.

关 键 词：云南松 木质素 密度泛函理论 电子圆二色谱 振动圆二色谱 

分 类 号：O641[理学—物理化学]