【摘要】 在B3LYP/6-31G**水平下优化了8种B环间位取代异黄酮衍生物的几何构型,在振动分析中,均未出现虚频率,在B3LYP/6-311G**的水平下计算了该类化合物的核磁共振谱,研究结果表明:其中前4种分子均有氢键形成,因此整个分子形成了一个四环的交叉共轭体系,进一步讨论了取代基引入之后对C和H的化学位移的影响.更多还原

【Abstract】 Eight kinds of isoflavone derivatives with meta-substituent on B ring have been optimized at the B3LYP/6-31G** level.There is no imaginary frequency in vibrational analysis.At B3LYP/6-311G** level and by GIAO method,NMR spectra of these compounds have been studied.The results show that the intramolecular hydrogen bonding forms in each of the first four compounds.Thus the isoflavone derivative forms a four-ring cross conjugated system.The inducement of the substituents also has the influence on the chemical shifts of carbons and hydrogens.更多还原