Density Functional Study of Aflatoxin B1, B2, G1 and G2: NBO and AIM Analyses

Authors: H Mohammadi-Manesh*, F Pourroustaei-Ardakanib and SR Fani

DOI: 10.23880/oajpr-16000309

Volume 8, Issue 2

Abstract

Aflatoxin, belonging to the bisfuranocoumarine group of organic compounds, encompasses several species such as aflatoxin B1, B2, G1, and G2. In this study, geometry optimizations of these aflatoxins were conducted using density functional theory at the B3LYP/6-311G (d, p) level of theory. The computational findings reveal that aflatoxin B1, known for its toxicity, exhibits greater instability. Atom in molecule analysis reveals the presence of a partial covalent intra-molecular bond at C6- O5. Furthermore, the natural bond orbital calculations demonstrate that the structures of the highest occupied molecular orbital and the lowest unoccupied molecular orbital are identical for all four studied aflatoxins, albeit with different energies. Aflatoxins B1 and B2 are determined to be harder species compared to aflatoxins G1 and G2.

Keywords: Aflatoxin; Atom in Molecule Theory; Density Functional Theory; Natural Bond Orbital

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