维生素C的红外光谱和拉曼光谱研究

A Study on Infrared Spectra and Raman Spectra of Vitamin C

利用密度泛函理论计算了维生素C有机分子在400〜4000 cm^(-1)波数的红外光谱与拉曼光谱,与实验中利用傅里叶变换红外光谱仪测试的红外光谱及文献中报道的拉曼光谱结果进行对比分析,并对其特征峰振动模式进行指认归属。结果表明,维生素C分子的红外和拉曼特征峰主要集中在400~2000 cm^(-1)光谱范围内,理论计算结果与实验数据对比,峰值波数相差大多在0〜10 cm^(-1)范围内,吻合性较好。红外特征峰主要出现在494cm^(-1)、821 cm^(-1)、989 cm^(-1),1025 cm^(-1),1078 cm^(-1),1109 cm^(-1),1221 cm^(-1),1272 cm^(-1),1754 cm^(-1)等处,拉曼特征峰主要出现在537 cm^(-1)561 cm^(-1),587 cm^(-1),817 cm^(-1),1018 cm^(-1),1128 cm^(-1),1740 cm^(-1)等处。红外光谱和拉曼光谱互为补充,可以得到比较完整的光谱数据。该研究为建立维生素C较全面的拉曼与红外信息并实现对维生素C的快速测定提供依据。

The infrared spectra and Raman spectra ofvitamin C organic molecules at the wave numbers of 400〜4000 cm^(-1) were calculated by using Density functional theory.The results were compared with the infrared spectra measured by Fourier transform infrared spectrometer and Raman spectra reported in the literature,and the vibration modes of characteristic peaks were identified and assigned.The results show that the infrared and Raman characteristic peaks of vitamin C molecules are mainly concentrated in the spectral range of 400〜2000 cm^(-1).The theoretical calculation results are in good agreement with the experimental data,and the difference of peak wave number is mostly in the range of 0〜10 cm^(-1) The infrared characteristic peaks mainly appeared at 494 cm^(-1),821 cm^(-1),989 cm^(-1),1025 cm^(-1),1078 cm^(-1),1109 cm^(-1),1221 cm^(-1),1272 cm^(-1),1754 cm^(-1),etc.,and the Raman characteristic peaks mainly appeared at 537 cm^(-1),561 cm^(-1),587 cm^(-1),817 cm^(-1),1018 cm^(-1),1128 cm^(-1),1740 cm^(-1),etc.The infrared spectra and Raman spectra are complementary to each other,and the relatively complete spectral data can be obtained.The study provides a basis for the establishment of comprehensive Raman and infrared information of vitamin C and the realization of rapid determination of vitamin C.