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United States Department of Agriculture

Agricultural Research Service

Title: Density functional study of patulin at the B3LYP/6-311++G** level)

item Appell, Michael

Submitted to: American Chemical Society National Meeting
Publication Type: Abstract Only
Publication Acceptance Date: 4/10/2008
Publication Date: 4/10/2008
Citation: Appell, M.D. 2008. Density functional study of patulin at the B3LYP/6-311++G** level. American Chemical Society National Meeting. p. 29.

Interpretive Summary:

Technical Abstract: Patulin, a secondary metabolite produced by several fungal species, is a potential contaminant of fruit and vegetable products. Although once investigated for favorable antibiotic properties, the toxicity and concerns of exposure has led to regulation of patulin levels by several countries. To better understand the structure and electronic properties of this mycotoxin, a density functional theory (DFT) study was performed. Geometry optimizations and transition state calculations of several conformers of patulin were carried out with the three parameter B3LYP functional at the 6-311++G** level of theory. Both aqueous solvation studies, using a continuum solvation model and in vacuo calculations, resulted in several stable conformations within a range two kcal/mol. One conformation was preferred by over one kcal/mol over the other stable conformations considered. A comparison is made between this theoretical study of patulin and experimental results.

Last Modified: 05/22/2017
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