simulated spectra of dimer form of LA are in reasonably good agreement with the experimental spectra. The sodium and potassium salts of LA were synthesized and characterized by FTIR and Raman spectroscopy, X-ray diffraction and DFT calculations. Several molecular and electronic properties of LA and its salts such as HOMO-LUMO energies, chemical hardness and electronegativity were also calculated and interpreted
摘要
亚油酸(cis , cis -9,12-octodecadienoic acid)是主要的多不饱和-omega 6-必需
脂肪酸。通过密度泛函理论(DFT)研究了
亚油酸(
LA)在气相中的构象行为。使用B3LYP/6-311++G(d,p)方法对
LA构象异构体的结构进行了全面优化。该理论表明,
LA(conformer I)的tttttts'CssCs'tt构象比其他构象更稳定。液态纯
LA 的傅立叶变换红外 (FTIR) 和微拉曼光谱分别记录在 4000-450 和 3500-100 cm -1 区域。
LA 最稳定构象异构体的二聚体形式的分子结构和振动光谱的 DFT 计算也使用相同的方法进行。振动模式的分配基于计算的势能分布 (PED)。
LA 二聚体形式的模拟光谱与实验光谱相当吻合。合成了
LA的钠盐和
钾盐,并通过FTIR和拉曼光谱、X射线衍射和DFT计算对其进行了表征。还计算和解释了
LA