Raman spectrum calculation and analysis of aflatoxin B1

Abstract

Aflatoxin Bl is one of the main harmful ingredients of illegal cooking oil which can lead to liver cancer. This paper indicates the geometry structure of aflatoxin B1, and the structure is optimized through density functional theory (DFT) method. Then we calculate its Raman Spectra and Infrared Spectra separately by using Hartree-Fock (HF) and DFT based on 6-31 G and show the spectral intensity maps. Meanwhile, we compare the Raman Spectra with Experimental Spectra of the two methods and get a conclusion that the results show a good consistency. Furthermore, the spatial structure parameters aflatoxin B1 are also given in the paper including bond lengths and bond angles of each atom. Meanwhile, the vibration spectrum of aflatoxin B1 between 500 ~ 3500cm-1 ranges is identified. These works will contribute to the research of detection of aflatoxin B1 in swill-cooked dirty oil.