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Chemical analysis and vibrational spectroscopy study of essential oils from Lippia sidoides and of its major constituent
Vibrational Spectroscopy ( IF 2.5 ) Pub Date : 2020-09-01 , DOI: 10.1016/j.vibspec.2020.103111
A.G.Q. Saraiva , G.D. Saraiva , R.L. Albuquerque , C.E.S. Nogueira , A.M.R. Teixeira , L.B. Lima , B.G. Cruz , F.F. de Sousa

Abstract The chemical composition, vibrational spectroscopy and DFT studies of the essential oils from Lippia sidoides constituents were performed in this study. The harvesting time periods greatly affect the yields of the essential oil extracted from the leaves of the Lippia sidoides plant material. The chemical composition of the essential oil by gas chromatography coupled to mass spectrometry (GC MS) showed thymol as the main constituent of the essential oil. Through Fourier transform Raman (FT-Raman) and Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectroscopy measurements exhibited a good agreement of the thymol component from the essential oil and the polycrystalline thymol. The Density Functional Theory (DFT) calculations were performed over the molecular structure of the thymol and predicted its Raman and infrared spectra. A good correlation between the experimental spectra of the essential oil and the thymol was observed. Complete assignments of the normal modes were presented for both Raman and infrared spectra of the thymol.

中文翻译:

Lippia sidoides 精油及其主要成分的化学分析和振动光谱研究

摘要 本研究对山茱萸精油的化学成分、振动光谱和 DFT 进行了研究。收获时间极大地影响了从 Lippia sidoides 植物材料的叶子中提取的精油的产量。通过气相色谱-质谱联用 (GC MS) 分析精油的化学成分表明,百里酚是精油的主要成分。通过傅里叶变换拉曼 (FT-Raman) 和衰减全反射傅里叶变换红外 (ATR-FTIR) 光谱测量,精油中的百里酚成分与多晶百里酚具有良好的一致性。对百里酚的分子结构进行了密度泛函理论 (DFT) 计算,并预测了其拉曼光谱和红外光谱。观察到精油和百里酚的实验光谱之间具有良好的相关性。对百里酚的拉曼光谱和红外光谱都给出了正常模式的完整分配。
更新日期:2020-09-01
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