【摘要】 对五种黄酮醇类化合物的荧光光谱进行了理论研究.在B3LYP/6-31G水平下优化了5种化合物的几何构型.在振动分析中,均未出现虚频率.基于此,在B3LYP/6-31G的水平下计算了该类化合物的荧光光谱,所有计算结果与实验值基本吻合.此外,研究表明:其中4种分子均有分子内氢键形成,且分子内氢键的键长为1.75~1.82?左右.更多还原

【Abstract】 Five kinds of flavonol derivatives have been optimized at the B3LYP/6-31G level. There is no imaginary frequency in vibrational analysis. On these bases, their electronic spectra are calculated by CIS method , at B3LYP/6-31G level .The calculated results are basically consistent with experimental values. In addition, the results also indicate that the intramolecular hydrogen bonding of four compounds is formed and the bond length is about 1.75~1.82 ? .更多还原