کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417208 1506913 2009 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical and experimental interpretations of phenol oxidation by the hydroxyl radical
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical and experimental interpretations of phenol oxidation by the hydroxyl radical
چکیده انگلیسی
Phenol oxidation by OH radicals produced by the Fenton reaction was studied and the oxidation process was monitored by the UV-visible, 13C NMR and LC techniques. The results show that benzoquinone is formed. In the NMR and LC experiments, since the peaks corresponding to isomers ortho and para- benzoquinones are unresolved, DFT was used to determine the branching ratios of the isomers formation that coincides with their ΔG values (ortho > para > meta): 72% for ortho, 23% for para and 5.0% for meta. Furthermore, the energy profile of the OH attack at ortho is quite similar to that at the para position while the meta position attack is less favored by 2.0 kcal/mol.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 910, Issues 1–3, 30 September 2009, Pages 74-79
نویسندگان
, , , , ,