【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.更多还原

【Abstract】 Density functional theory method was employed to calculate the chiral stereo-chemical structures,electronic absorption spectra,electronic circular dichroism(ECD),infrared vibrational spectra and vibrational circular dichroism(VCD)of two neolignans with 7S,8Rabsolute configurations from the pinecones of Pinus yunnanensis Franch.The calculated results have a good agreement with the experiments.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 molecular skeleton stretches.更多还原