کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7832445 1503295 2006 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical Study on the Mechanisms of the Reaction of Peroxynitrous Acid and Phenol
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical Study on the Mechanisms of the Reaction of Peroxynitrous Acid and Phenol
چکیده انگلیسی
The mechanisms of the reactions of the radicals (·OH and ·NO2) derived from peroxynitrous acid with phenol have been studied using density functional theory (DFT) at the B3LYP/6-311++G(d, p)//B3LYP/6-311G(d, p) level. The geometries of all the molecules were optimized, and the harmonic vibration frequencies and the energies were calculated as well. The calculation results show that the primary products of the reaction of peroxynitrous acid and phenol are o-hydroxyphenol and p-hydroxyphenol, due to their relatively lower activation barriers. This conclusion is in agreement with the corresponding experimental data. In addition, the effects of solvents on these reactions were also investigated. The results suggest that polar solvents can reduce the activation energy and hence facilitate the occurrence of reactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Physico-Chimica Sinica - Volume 22, Issue 10, October 2006, Pages 1266-1272
نویسندگان
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