拉曼光谱
白藜芦醇
红外光谱学
力常数
化学
分子
计算化学
红外线的
密度泛函理论
谱线
性格(数学)
分析化学(期刊)
物理化学
分子物理学
物理
有机化学
几何学
光学
数学
量子力学
生物化学
作者
Ferenc Billes,Ildikó Mohammed‐Ziegler,Hans Mikosch,E. Tyihák
标识
DOI:10.1016/j.saa.2006.12.045
摘要
In this article the authors deal with the experimental and theoretical interpretation of the vibrational spectra of trans-resveratrol (3,5,4'-trihydroxy-trans-stilbene) of diverse beneficial biological activity. Infrared and Raman spectra of the compound were recorded; density functional calculations were carried out resulting in the optimized geometry and several properties of the molecule. Based on the calculated force constants, a normal coordinate analysis yielded the character of the vibrational modes and the assignment of the measured spectral bands.
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