کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
8252295 | 1533503 | 2016 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
EPR investigation of gamma irradiated single crystal guaifenesin: A combined experimental and computational study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
فیزیک و نجوم
تشعشع
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چکیده انگلیسی
Gamma irradiated single crystal of Guaifenesin (Glyceryl Guaiacolate), an important expectorant drug, were investigated with Electron Paramagnetic Resonance (EPR) spectroscopy between 123 and 333 K temperature at different orientations in the magnetic field. Considering the chemical structure and the experimental spectra of the gamma irradiated single crystal of guaifenesin sample, we assumed that alkoxy or alkyl-type paramagnetic species may be produced by irradiation. Depending on this assumption, eight possible alkoxy and alkyl-type radicals were modeled and EPR parameters of these modeled radicals were calculated using the B3LYP/6-311++G(d,p)-level of density functional theory (DFT). Theoretically calculated values of alkyl-type modeled radical(R3) are in good agreement with experimentally determined EPR parameters of single crystal. Furthermore, simulation spectra which are obtained by using the theoretical initial values are well matched with the experimental spectra. It was determined that a stable Cα
- H2αCβHβCγH2γ (R3) alkyl radical was produced in the host crystal as a result of gamma irradiation.
- H2αCβHβCγH2γ (R3) alkyl radical was produced in the host crystal as a result of gamma irradiation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Radiation Physics and Chemistry - Volume 121, April 2016, Pages 61-68
Journal: Radiation Physics and Chemistry - Volume 121, April 2016, Pages 61-68
نویسندگان
Halil Ugur Tasdemir, Ulku Sayin, Ercan Türkkan, Ayhan Ozmen,