کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9590655 1507009 2005 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydrogen bondings in deoxynivalenol (DON) conformations-a density functional study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Hydrogen bondings in deoxynivalenol (DON) conformations-a density functional study
چکیده انگلیسی
Deoxynivalenol (DON) or Vomitoxin is the dominant toxin produced by Fusarium fungi, and is a tetracyclic sesquiterpenoid compound (C15H20O6). The structure of DON, containing seven stereo centers, is fully characterized. The molecule contains six oxygen atoms consisting of three alcoholic OH groups, a carbonyl, a cyclic ether and an epoxide which would allow for multiple hydrogen bondings. These possibilities were investigated quantum mechanically at the Density Functional [B3LYP/6-31G(d)] level of theory. Two functional groups of DON, a conjugated carbonyl and an epoxide may be related to its toxic effects.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 726, Issues 1–3, 1 August 2005, Pages 55-59
نویسندگان
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