کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9605611 | 44098 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of hypericin
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
بیو مهندسی (مهندسی زیستی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Theoretical study of hypericin Theoretical study of hypericin](/preview/png/9605611.png)
چکیده انگلیسی
Electronic properties and phototoxic reactions of the hypericin molecule are explored by the use of density functional theory, integral equation formalism polarised continuum model (to include solvent effects) and a time-dependent formalism for the study of singlet and triplet excited states. Our structural and vibrational data are in very good agreement with previous calculated and experimental results. The results suggest a hypericin (triplet state) reduction and subsequent electron transfer from the drug to molecular oxygen in aqueous solution. The most probable source of singlet molecular oxygen is a transfer of triplet excitation energy from hypericin to molecular oxygen. Direct radiation induced electron transfer between hypericin and oxygen is also explored, as well as the effect of triplet excitation on hypericin auto ionization reactions.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 172, Issue 3, 5 June 2005, Pages 293-299
Journal: Journal of Photochemistry and Photobiology A: Chemistry - Volume 172, Issue 3, 5 June 2005, Pages 293-299
نویسندگان
Rita C. Guedes, Leif A. Eriksson,