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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.
The absolute structure of two new lignans isolated from Pinus yunnanensis in Yunnan was calculated by density functional theory with gradient correction. The absolute structures of 7S and 8R were calculated by means of density functional theory (DFT). The electronic structure, electronic circular dichroism, infrared vibration and Vibrational circular dichroism, the calculated value and the experimental value.Molecular orbital and vibrational mode analysis showed that the two new lignin has a similar chiral spectrum charge density transfer of the electronic circular dichroism has a major contribution; while the vibration circular dichroism is mainly From the molecular skeleton movement.