کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
581956 877849 2009 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A theoretical study on vomitoxin and its tautomers
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی بهداشت و امنیت شیمی
پیش نمایش صفحه اول مقاله
A theoretical study on vomitoxin and its tautomers
چکیده انگلیسی
In the present work, the structural and electronic properties of vomitoxin (deoxynivalenol, a mycotoxin) and all of its possible tautomers have been investigated by the application of B3LYP/6-31G(d,p) type quantum chemical calculations. According to the results of the calculations, tautomer V4 has been found to be the most stable one among all the structures both in the gas and aqueous phases. The calculations also indicated that, vomitoxin and V2 possess the deepest and the highest lying HOMO levels, respectively. Hence, V2 is to be more susceptible to oxidations than the others. On the other hand, V5(S) and vomitoxin have the lowest and the next lowest LUMO energies, respectively. Whereas, V1 and V2 possess quite highly lying (within the group) LUMO energy levels which result in comparatively unfavorable reduction potentials. Some important geometrical and physicochemical properties and the calculated IR spectra of the systems have also been reported in the study.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Hazardous Materials - Volume 163, Issue 1, 15 April 2009, Pages 285-294
نویسندگان
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