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Raman spectral properties of Fenbendazole molecules

Fenbendazole is one kind of benzimidazole derivatives which is widely used in the treatment of parasitic infections. Because the drug action mechanism of fenbendazole is consistent with many anticancer drugs and the price is cheaper, it is considered as a potential new anticancer drug, which has caused extensive research attention. Traditional fenbendazole research methods are mostly chemical methods such as liquid chromatography. Although these methods have high precision, they have the disadvantages of cumbersome steps, high cost, and the need for specialized technicians to operate. The research method of molecular vibration information of fenbendazole has not been reported yet. In this paper, the density function theory B3LYP/6-31G* basis set and the pseudopotential basis set Lanl2dz were used to optimize and calculate the Raman activity spectrum of fenbendazole and the theoretical enhanced activity spectrum of Au as the substrate. The characteristic peaks of fenbendazole at 1093cm-1 , 1453cm-1 , 1534cm-1 , and 1633cm-1 were significantly enhanced. These characteristic peaks can be used for qualitative and quantitative analysis of fenbendazole. The causes of the difference between the theoretically calculated Raman activity spectrum and the experimental Raman spectrum are analyzed. The enhancement principle of Raman activity spectrum with Au substrate was also described. The research results will provide theoretical support for the study of the molecular properties of fenbendazole.