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United States Department of Agriculture

Agricultural Research Service

Research Project: DEVELOPMENT AND EVALUATION OF IMPROVED MATERIALS FOR MYCOTOXIN ANALYSIS 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: April 10, 2008
Publication Date: April 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.

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: 11/30/2015
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