黄酮类化合物槲皮素光谱特性研究

Study of the Spectrum Characteristic of Guercetin

采用密度泛函理论B3LYP算法,在6-311++G(d,p)基组对槲皮素进行构型优化,经频率矫正后,对槲皮素紫外及红外光谱进行模拟计算,分析了槲皮素紫外光谱特征的结构因素,并通过实验数据进行验证。

The geometry optimization of quercetin had been investigated by B3LYP/6-311＋＋G（d,p） basis set.After vibration analysis,theoretical prediction had also been performed to reveal the ultraviolet spectrum characteristics of quercetin.Calculation values match the experimental data very well.