阿魏酸分子结构和振动光谱的理论研究

Theoretical investigation on molecular structure and vibration spectra of ferulic acid

阿魏酸是一种有效的天然油脂抗氧化剂.采用密度泛函理论(DFT)B3LYP方法和从头算HF两种方法,在6-311++G**基组水平上对阿魏酸分子的几何结构进行全优化,得到其几何结构参数,进一步计算得到阿魏酸的红外和拉曼振动光谱.计算结果表明,采用B3LYP和HF 2种方法优化得到的几何结构及频率值是一致的,对在B3LYP方法下计算得到的红外和拉曼振动频率进行合理的理论归属并与SDBS数据库实验数据进行比较,发现计算得到的红外和拉曼振动频率与实验测定结果符合较好.阿魏酸分子结构和振动光谱的研究,为研究阿魏酸及其衍生物的化学结构与生理活性之间的构效关系提供依据.

Ferulic acid is regarded as a kind of very useful nature antioxidation for edible oil.The structure,infrared and the raman spectrum of ferulic acid were calculated using density functional theory（B3LYP） and Hartree-Fock method at 6-311＋ ＋G＊ ＊ level.The calculated results showed that B3LYP and HF methods had accordance on equilibrium geometry and frequencies.The vibrational modes of ferulic acid were assigned and compared with the experimental datas from SDBS database,the calculated results were in good agreement with the experimental results.The study on structure and vibration spectra of ferulic acid can provide basis for the studying of the structure-activity relationship between chemical structure and physical activity of ferulic acid.