Abstract

Vibrational IR spectrum in the area (900–4000 cm^–1) and Raman spectrum in the area (600–1900 cm^–1) of cold-pressed cottonseed oil were recorded. Structural and dynamic models of fatty acids, including linoleic, oleic, palmitic, stearic acids and their triglycerides as well as gossypol molecules, were calculated using the DFT/B3LYP/6-31G(d) method. Theoretical IR and Raman spectra of cottonseed oil are constructed and the experimental spectra are interpreted in detail. The application of vibrational spectroscopy for percentage determination of gossypol content in cottonseed oil is discussed.

中文翻译：

---

用于描述棉籽油振动光谱的多种脂肪酸甘油三酯的结构动力学模型

摘要

记录了冷榨棉籽油区域（900-4000 cm ^-1 ）的振动红外光谱和区域（600-1900 cm ^-1）的拉曼光谱。使用 DFT/B3LYP/6-31G(d) 方法计算脂肪酸的结构和动态模型，包括亚油酸、油酸、棕榈酸、硬脂酸及其甘油三酯以及棉酚分子。构建了棉籽油的理论红外光谱和拉曼光谱，并对实验光谱进行了详细解释。讨论了振动光谱法在棉籽油中棉酚含量百分比测定中的应用。