桂树磁性纳米乳液的拉曼光谱和红外光谱实验与理论研究

IF 1.2 4区物理与天体物理 Q3 PHYSICS, MULTIDISCIPLINARY

Revista Mexicana De Fisica Pub Date : 2023-09-01 DOI:10.31349/revmexfis.69.051003

L.G.F. Silva, Q.S. Martins, A. Ribas, D.L.L. Oliveira, R.C.S. Lima, J.G. Santos

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引用次数: 0

摘要

本研究将拉曼光谱和傅里叶变换红外光谱(FTIR)应用于天然、聚合和磁性纳米乳液中桂枝精油的振动表征。基于B3LYP泛函和6-311+G(d,p)基集参数的密度泛函方法进行计算化学计算，得到油酸分子的理论频率和振动特征。拉曼和傅里叶红外光谱结果证实了桂枝精油在聚合油和磁性纳米乳中存在的谱带。密度泛函理论方法表明，1099 cm-1、1714 cm-1和1812 cm-1波段可以解释油酸在样品中存在的振动模式。密度泛函理论为所选分子带来了良好的构象。

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Raman and FTIR spectroscopy experimental and theoretical in magnetic nanoemulsion from Carapa Guianensis Aublet

This work brings Raman and Fourier transform infrared (FTIR) spectroscopy as a proposal for a vibrational characterization of Carapa Guianensis Aublet essential oil in natura and polymerized and of magnetic nanoemulsion. Calculation of computational chemistry based on the method density functional theory with B3LYP functional and 6-311+G(d,p) base set parameters was used to obtain theoretical frequencies and vibrational signatures of the oleic acid molecule. Results of Raman and Fourier transform infrared spectroscopy confirm bands of Carapa Guianensis Aublet essential oil present in polymerized oil and magnetic nanoemulsion studied. The density functional theory method shows that the bands 1099 cm-1, 1714 cm-1 and 1812 cm-1 explain the presence of vibrational modes of oleic acid in the samples. The density functional theory brought good conformation to the chosen molecule.

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来源期刊

Revista Mexicana De Fisica 物理-物理：综合

CiteScore

2.20

自引率

11.80%

发文量

审稿时长

4-8 weeks

期刊介绍： Durante los últimos años, los responsables de la Revista Mexicana de Física, la Revista Mexicana de Física E y la Revista Mexicana de Física S, hemos realizado esfuerzos para fortalecer la presencia de estas publicaciones en nuestra página Web ( http://rmf.smf.mx).