کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416658 | 1506891 | 2010 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV-visible spectra simulation of dyes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV-visible spectra simulation of dyes Acridine orange in a pumpkin-shaped macrocycle: Beyond solvent effects in the UV-visible spectra simulation of dyes](/preview/png/5416658.png)
چکیده انگلیسی
We present simulation of the UV-visible spectra of acridine orange, a widely used photosensitizer for in vivo studies due to its highly environment-dependent spectroscopic properties. This dye has been investigated both in its protonated and neutral forms, either isolated or embedded in a pumpkin-shaped macromolecular cycle (cucurbit-7-uril), using time-dependent density functional theory techniques. To model this macromolecular cycle, two strategies are taken into account, allowing decoupling of the geometric and electrostatic influences of the host on the guest molecules. Experimental data are well-reproduced when using an embedding electrostatic technique, suggesting that such a method holds great promise to investigate the environmental effects on dye absorption spectra at low computational cost.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 954, Issues 1â3, 30 August 2010, Pages 45-51
Journal: Journal of Molecular Structure: THEOCHEM - Volume 954, Issues 1â3, 30 August 2010, Pages 45-51
نویسندگان
T. Le Bahers, S. Di Tommaso, C. Peltier, G. Fayet, R. Giacovazzi, V. Tognetti, A. Prestianni, F. Labat,